NP-MRD: Showing NP-Card for Acidiphilamide A (NP0019211)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:47:14 UTC

Updated at

2026-02-04 16:09:50 UTC

NP-MRD ID

NP0019211

Natural Product DOI

https://doi.org/10.57994/5320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acidiphilamide A

Provided By

NPAtlas

Description

Acidiphilamide A is found in Streptacidiphilus rugosus. Acidiphilamide A was first documented in 2019 (PMID: 30735389). Based on a literature review very few articles have been published on Acidiphilamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120143D          

 74 75  0  0  0  0            999 V2000
   -6.3610   -3.2197    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.8270    3.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9009   -0.8038    3.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2113   -0.8182    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.6253    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0251    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.0391    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    1.3384   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973    2.5091    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9768    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    4.0748    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.7557    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    4.3066    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    3.2055    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.5571    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0545    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.6306   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -1.2878   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.3128   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.7783    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4310   -0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.5811   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    1.1185   -2.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9666    1.7209   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.0553   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8736    0.7884    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5328    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.3293    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    2.3629    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    1.6164   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    0.8412   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.4067   -1.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914   -2.0388   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.5419   -1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1713   -4.5940   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -3.1942    3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -3.9567    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -3.5286    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.7555    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -1.6552    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.9060    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.1973    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.7136    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.7022   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.3167   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.5871   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4387   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    4.4130    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    5.6341    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    4.8431    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8399    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2318   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.7447    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.2806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4345   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.3843   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9329   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2757   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0251   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.3802    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.5465    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.9207    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    2.9785    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    1.6148   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.2522   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.9129   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.5568   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9392   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.2590   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.2882   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0740   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.4046   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -5.5794   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -4.6451   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14  9  1  0  0  0  0
 31 26  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  1  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  6  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
   -6.3610   -3.2197    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.8270    3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.8038    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.8182    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.6253    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0251    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.0391    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    1.3384   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    2.5091    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9768    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    4.0748    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.7557    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    4.3066    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    3.2055    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.5571    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0545    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.6306   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -1.2878   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.3128   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.7783    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4310   -0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.5811   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    1.1185   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7209   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.0553   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.7884    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5328    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.3293    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    2.3629    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    1.6164   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    0.8412   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.4067   -1.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914   -2.0388   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.5419   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -4.5940   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -3.1942    3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -3.9567    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -3.5286    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.7555    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -1.6552    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.9060    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.1973    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.7136    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.7022   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.3167   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.5871   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4387   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    4.4130    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    5.6341    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    4.8431    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8399    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2318   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.7447    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.2806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4345   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.3843   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9329   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2757   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0251   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.3802    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.5465    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.9207    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    2.9785    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    1.6148   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.2522   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.9129   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.5568   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9392   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.2590   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.2882   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0740   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.4046   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -5.5794   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -4.6451   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14  9  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  1
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  6
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END


  Mrv1652306242120143D          

 74 75  0  0  0  0            999 V2000
   -6.3610   -3.2197    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.8270    3.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9009   -0.8038    3.0740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2113   -0.8182    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.6253    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0251    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.0391    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    1.3384   -0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9973    2.5091    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9768    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    4.0748    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.7557    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    4.3066    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    3.2055    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.5571    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0545    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.6306   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -1.2878   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.3128   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.7783    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4310   -0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.5811   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    1.1185   -2.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9666    1.7209   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.0553   -0.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8736    0.7884    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5328    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.3293    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    2.3629    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    1.6164   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    0.8412   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.4067   -1.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914   -2.0388   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.5419   -1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1713   -4.5940   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -3.1942    3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -3.9567    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -3.5286    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.7555    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -1.6552    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.9060    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.1973    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.7136    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.7022   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.3167   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.5871   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4387   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    4.4130    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    5.6341    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    4.8431    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8399    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2318   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.7447    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.2806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4345   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.3843   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9329   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2757   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0251   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.3802    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.5465    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.9207    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    2.9785    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    1.6148   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.2522   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.9129   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.5568   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9392   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.2590   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.2882   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0740   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.4046   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -5.5794   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -4.6451   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14  9  1  0  0  0  0
 31 26  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  1  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  6  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N3O4/c1-4-12-25(33)30-24(18-22-15-10-7-11-16-22)27(34)31-26(20(3)5-2)28(35)29-23(19-32)17-21-13-8-6-9-14-21/h6-11,13-16,20,23-24,26,32H,4-5,12,17-19H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,23-,24-,26-/m0/s1

> <INCHI_KEY>
AMGKYMHWPUSUDA-VIRINCGLSA-N

> <FORMULA>
C28H39N3O4

> <MOLECULAR_WEIGHT>
481.637

> <EXACT_MASS>
481.294056748

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76867649133341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-butanamido-3-phenylpropanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.636643889333332

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.532871616295722

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459586549942447

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7032188243675654

> <JCHEM_POLAR_SURFACE_AREA>
107.53000000000002

> <JCHEM_REFRACTIVITY>
136.73100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-butanamido-3-phenylpropanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
   -6.3610   -3.2197    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.8270    3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.8038    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.8182    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.6253    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0251    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.0391    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    1.3384   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    2.5091    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9768    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    4.0748    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.7557    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    4.3066    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    3.2055    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.5571    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0545    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.6306   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -1.2878   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.3128   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.7783    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4310   -0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.5811   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    1.1185   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7209   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.0553   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.7884    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5328    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.3293    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    2.3629    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    1.6164   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    0.8412   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.4067   -1.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914   -2.0388   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.5419   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -4.5940   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -3.1942    3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -3.9567    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -3.5286    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.7555    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -1.6552    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.9060    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.1973    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.7136    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.7022   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.3167   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.5871   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4387   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    4.4130    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    5.6341    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    4.8431    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8399    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2318   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.7447    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.2806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4345   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.3843   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9329   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2757   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0251   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.3802    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.5465    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.9207    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    2.9785    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    1.6148   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.2522   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.9129   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.5568   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9392   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.2590   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.2882   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0740   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.4046   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -5.5794   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -4.6451   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14  9  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  1
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  6
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.361  -3.220   3.027  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.974  -1.827   3.202  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.901  -0.804   3.074  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.211  -0.818   1.781  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.602  -1.625   0.899  0.00  0.00           O+0
HETATM    6  N   UNK     0      -4.121   0.025   1.457  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.418   0.039   0.206  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.519   1.338  -0.509  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.997   2.509   0.217  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.707   2.977   0.105  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.286   4.075   0.818  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.120   4.756   1.670  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.432   4.307   1.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.840   3.205   1.085  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.072  -0.557   0.297  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.728  -1.054   1.433  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.134  -0.631  -0.755  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.157  -1.288  -0.490  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.239  -0.313  -0.431  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.935   0.778   0.186  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.521  -0.431  -0.953  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.557   0.581  -0.842  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.015   1.119  -2.166  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.967   1.721  -2.879  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.710  -0.055  -0.137  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.874   0.788   0.085  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.998   1.533   1.225  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.123   2.329   1.417  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.112   2.363   0.450  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.993   1.616  -0.700  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.871   0.841  -0.859  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.267  -2.407  -1.452  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.291  -2.039  -2.902  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.166  -3.542  -1.050  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.171  -4.594  -2.144  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.268  -3.194   3.246  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.879  -3.957   3.679  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.465  -3.529   1.970  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.396  -1.756   4.233  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.757  -1.655   2.450  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.169  -0.906   3.917  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.365   0.197   3.211  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.779   0.714   2.190  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.994  -0.702  -0.456  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.947   1.317  -1.486  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.554   1.587  -0.821  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.063   2.439  -0.572  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.263   4.413   0.704  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.776   5.634   2.237  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.088   4.843   2.477  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.867   2.840   1.177  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.339  -0.232  -1.702  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.056  -1.745   0.534  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.802  -1.281  -1.480  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.181   1.435  -0.263  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.556   0.384  -2.787  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.742   1.933  -1.936  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.418   2.276  -2.289  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.967  -1.025  -0.631  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.319  -0.380   0.874  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.253   1.547   2.020  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.232   2.921   2.312  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.971   2.978   0.610  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.742   1.615  -1.480  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.792   0.252  -1.786  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.794  -2.913  -1.359  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.458  -2.557  -3.533  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.062  -0.939  -2.997  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.279  -2.259  -3.382  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.143  -3.288  -0.662  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.655  -4.074  -0.176  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.942  -4.405  -2.916  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.414  -5.579  -1.685  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.152  -4.645  -2.561  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   43                                                  
CONECT    7    6    8   15   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13    9   51                                                  
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   52                                                  
CONECT   18   17   19   32   53                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   54                                                  
CONECT   22   21   23   25   55                                             
CONECT   23   22   24   56   57                                             
CONECT   24   23   58                                                       
CONECT   25   22   26   59   60                                             
CONECT   26   25   27   31                                                  
CONECT   27   26   28   61                                                  
CONECT   28   27   29   62                                                  
CONECT   29   28   30   63                                                  
CONECT   30   29   31   64                                                  
CONECT   31   30   26   65                                                  
CONECT   32   18   33   34   66                                             
CONECT   33   32   67   68   69                                             
CONECT   34   32   35   70   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
   -6.3610   -3.2197    3.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739   -1.8270    3.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.8038    3.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.8182    1.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6019   -1.6253    0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.0251    1.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.0391    0.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    1.3384   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    2.5091    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074    2.9768    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    4.0748    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    4.7557    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    4.3066    1.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    3.2055    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.5571    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0545    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -0.6306   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -1.2878   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2386   -0.3128   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.7783    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -0.4310   -0.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.5811   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0150    1.1185   -2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7209   -2.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.0553   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.7884    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.5328    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    2.3293    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    2.3629    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9934    1.6164   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    0.8412   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.4067   -1.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2914   -2.0388   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -3.5419   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713   -4.5940   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -3.1942    3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8793   -3.9567    3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -3.5286    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -1.7555    4.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565   -1.6552    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -0.9060    3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    0.1973    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.7136    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -0.7022   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    1.3167   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.5871   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    2.4387   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    4.4130    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    5.6341    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    4.8431    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    2.8399    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2318   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557   -1.7447    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -1.2806   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.4345   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    0.3843   -2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.9329   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2757   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   -1.0251   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.3802    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.5465    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.9207    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9711    2.9785    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    1.6148   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.2522   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.9129   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -2.5568   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.9392   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791   -2.2590   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -3.2882   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -4.0740   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -4.4046   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -5.5794   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521   -4.6451   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 14  9  1  0
 31 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 18 53  1  1
 21 54  1  0
 22 55  1  1
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  6
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
(2S,3S)-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]-3-phenylpropylidene]amino}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanimidate	Generator

Chemical Formula

C₂₈H₃₉N₃O₄

Average Mass

481.6370 Da

Monoisotopic Mass

481.29406 Da

IUPAC Name

(2S,3S)-2-[(2S)-2-butanamido-3-phenylpropanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide

Traditional Name

(2S,3S)-2-[(2S)-2-butanamido-3-phenylpropanamido]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H39N3O4/c1-4-12-25(33)30-24(18-22-15-10-7-11-16-22)27(34)31-26(20(3)5-2)28(35)29-23(19-32)17-21-13-8-6-9-14-21/h6-11,13-16,20,23-24,26,32H,4-5,12,17-19H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)/t20-,23-,24-,26-/m0/s1

InChI Key

AMGKYMHWPUSUDA-VIRINCGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Streptacidiphilus rugosus		Not Available
Streptacidiphilus rugosus		Not Available
Streptacidiphilus rugosus	NPAtlas	30735389

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.64	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	136.73 m³·mol⁻¹	ChemAxon
Polarizability	54.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025025

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hwang S, Yun Y, Choi WH, Kim SB, Shin J, Lee MJ, Oh DC: Acidiphilamides A-E, Modified Peptides as Autophagy Inhibitors from an Acidophilic Actinobacterium, Streptacidiphilus rugosus. J Nat Prod. 2019 Feb 22;82(2):341-348. doi: 10.1021/acs.jnatprod.8b00828. Epub 2019 Feb 8. [PubMed:30735389 ]
DOI: 10.1021/acs.jnatprod.8b00828
PMID: 30735389

Showing NP-Card for Acidiphilamide A (NP0019211)

MOL for NP0019211 (Acidiphilamide A)

3D MOL for NP0019211 (Acidiphilamide A)

3D SDF for NP0019211 (Acidiphilamide A)

3D-SDF for NP0019211 (Acidiphilamide A)

PDB for NP0019211 (Acidiphilamide A)

3D PDB for NP0019211 (Acidiphilamide A)

SMILES for NP0019211 (Acidiphilamide A)

INCHI for NP0019211 (Acidiphilamide A)

Structure for NP0019211 (Acidiphilamide A)

3D Structure for NP0019211 (Acidiphilamide A)