NP-MRD: Showing NP-Card for (2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid (NP0299059)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 10:40:50 UTC

Updated at

2022-09-10 10:40:50 UTC

NP-MRD ID

NP0299059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

Description

Nostginin BN578 belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Nostginin BN578.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212402D          

 41 41  0  0  1  0            999 V2000
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  1  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
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

 91 91  0  0  0  0  0  0  0  0999 V2000
    5.5909    3.2767    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116    2.9339    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    1.5628    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    1.0710   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    0.9228   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -0.0823   -0.7235 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7983   -1.3718   -0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -0.1595   -1.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2278    1.1554   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -1.0164   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.6506    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386   -2.0797   -1.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.9186   -0.3502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2479   -2.1419    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921   -2.1728    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.4456   -0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.5092   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.7190   -0.3232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5108    0.3608    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461    0.2633    1.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.4877    0.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583    2.3991    1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    1.8688    0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6337    1.9092    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    2.2654    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195    3.5476    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857    3.8706    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002    2.8714   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811    3.1763   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0568    1.5478   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922    1.2380    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    3.2206   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    3.8312   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    3.8242   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -1.5269    0.0910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4318   -2.3704   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.4222    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -3.1118    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -3.5747    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -4.4583    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -4.4229    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    4.0039    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    3.8921   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    2.4676    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115    3.6909    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.1329    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    0.8341    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565    1.4881    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.7249   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    0.0757   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    1.9136   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.5645   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.2124    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -1.6428    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -1.4936   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.4627   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.2625   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -0.4009    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -3.6913   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.9566   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -2.5562   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -0.9833   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.2331   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    3.3002    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.9157    2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    2.6982    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    1.1615   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    2.6365    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    0.8775    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607    4.3346    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687    4.9348    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9397    3.3756   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7121    0.7596   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4651    0.2243    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.8122   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.8562    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -1.6461   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -2.9431   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -3.0669   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925   -1.9684    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -3.2875    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -4.0003    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -2.3406    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -3.3834    2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.8572    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -4.4755    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -4.0222    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -5.4938    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -5.4696    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -4.1533   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -4.3597    0.7384 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 39  1  0
 39 40  1  0
 39 41  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 23 32  1  0
 32 34  1  0
 32 33  2  0
 31 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  1
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
 11 58  1  0
 13 59  1  6
 39 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  6
 35 76  1  1
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  0
 24 69  1  0
 26 70  1  0
 27 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 34 75  1  0
M  END


  Mrv1652309102212402D          

 41 41  0  0  1  0            999 V2000
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  1  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
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](N)[C@H](O)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m0/s1

> <INCHI_KEY>
UDNHSOSLMVFALQ-KTHKBMNISA-N

> <FORMULA>
C30H50N4O7

> <MOLECULAR_WEIGHT>
578.751

> <EXACT_MASS>
578.367949966

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.06747105834818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S,3S)-3-amino-1,2-dihydroxyoctylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
1.2210693927879162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.888811265881952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2539528250997094

> <JCHEM_PKA_STRONGEST_BASIC>
10.095230790464802

> <JCHEM_POLAR_SURFACE_AREA>
176.98999999999998

> <JCHEM_REFRACTIVITY>
156.18620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S,3S)-3-amino-1,2-dihydroxyoctylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.337  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       9.336  -3.850   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   13   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀N₄O₇

Average Mass

578.7510 Da

Monoisotopic Mass

578.36795 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m0/s1

InChI Key

UDNHSOSLMVFALQ-KTHKBMNISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Beta amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
N-acyl-amine
Benzenoid
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

External Links

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

101220584

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid (NP0299059)

MOL for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

PDB for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

SMILES for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

INCHI for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

Structure for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for NP0299059 ((2s)-2-[(2s,3s)-2-[(2s)-2-{[(2s,3s)-3-amino-1,2-dihydroxyoctylidene]amino}-n,3-dimethylbutanamido]-n,3-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoic acid)