NP-MRD: Showing NP-Card for Carmaphycin B (NP0010675)

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Record Information

Version

2.0

Created at

2021-01-05 20:06:52 UTC

Updated at

2021-07-15 17:06:46 UTC

NP-MRD ID

NP0010675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carmaphycin B

Provided By

NPAtlas

Description

N-{1-[(3-methanesulfonyl-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Carmaphycin B is found in Symploca. Carmaphycin B was first documented in 2012 (PMID: 22383253). Based on a literature review very few articles have been published on N-{1-[(3-methanesulfonyl-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 81 81  0  0  0  0            999 V2000
    8.4529   -2.7163   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -2.9782   -2.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2866   -3.6662   -1.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4609   -2.8428   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1164   -1.4867   -1.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2768   -0.7280   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.3251    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5779   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3093    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568    1.7171   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1897   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.5334    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.8642   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650    1.9504   -1.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9292    2.2590   -2.5440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7116    3.7552   -1.9758 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.2040    4.0559   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.6776   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.9308   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0352    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4117    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7004    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2904    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9590    0.4377    1.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1412    2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4013   -1.4617    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.0842    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.5033    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.6342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6478    0.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0897   -4.0375    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.6482   -0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6666   -2.7021   -1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4515    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9098    3.2234    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.7953    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -2.3293   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -3.6892   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.0058   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.6902   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -2.0532   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -3.9319   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5931   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.5927    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -3.3493   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6626   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -0.9513   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1039   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.6182    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.1408    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.9974   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.9038   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.1734   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5362   -3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4776   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.8170   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    3.4151   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    5.1178   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.0298   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3225    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.7149    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.4810    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.5948    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6152    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -2.3449    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -1.5455    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2610    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.9581    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.8733    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -4.8269   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -4.1581    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0912    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.7211   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -3.5427   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    3.0829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.7946    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    4.3161    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.1759    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.5465    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.0867    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    1.2564    2.5669 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 30  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  1  0  0  0
 12 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
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 27 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
M  END

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
    8.4529   -2.7163   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -2.9782   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -3.6662   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -2.8428   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.4867   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7280   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.3251    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5779   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3093    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568    1.7171   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1897   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.5334    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.8642   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650    1.9504   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    2.2590   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    3.7552   -1.9758 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.2040    4.0559   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.6776   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.9308   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0352    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4117    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7004    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2904    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9590    0.4377    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1412    2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4013   -1.4617    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.0842    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.5033    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.6342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6478    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.0375    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.6482   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -2.7021   -1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4515    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9098    3.2234    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.7953    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -2.3293   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -3.6892   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.0058   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.6902   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -2.0532   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -3.9319   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5931   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.5927    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1765    1.1039   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5066    1.1408    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.9974   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0495    3.4151   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    5.1178   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.0298   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3225    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.7149    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.4810    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.5948    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6152    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -2.3449    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -1.5455    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2610    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.9581    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.8733    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -4.8269   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -4.1581    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0912    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.7211   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -3.5427   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    3.0829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.7946    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    4.3161    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.1759    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.5465    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.0867    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    1.2564    2.5669 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 16 18  2  0
 16 19  2  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 34 36  1  0
 33 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  1
 12 50  1  0
 13 51  1  1
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 22 59  1  0
 23 60  1  1
 24 61  1  0
 24 62  1  0
 25 63  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END


  Mrv1652307012121333D          

 81 81  0  0  0  0            999 V2000
    8.4529   -2.7163   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -2.9782   -2.0254 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2866   -3.6662   -1.6571 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4609   -2.8428   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1164   -1.4867   -1.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2768   -0.7280   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.3251    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5779   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3093    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568    1.7171   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1897   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.5334    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.8642   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650    1.9504   -1.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9292    2.2590   -2.5440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7116    3.7552   -1.9758 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.2040    4.0559   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.6776   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.9308   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0352    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4117    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7004    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2904    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9590    0.4377    1.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1412    2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4013   -1.4617    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.0842    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.5033    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.6342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6478    0.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0897   -4.0375    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.6482   -0.7181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6666   -2.7021   -1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4515    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9098    3.2234    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.7953    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -2.3293   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -3.6892   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.0058   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.6902   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -2.0532   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -3.9319   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5931   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.5927    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -3.3493   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6626   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -0.9513   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1039   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.6182    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.1408    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.9974   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.9038   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.1734   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5362   -3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4776   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.8170   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    3.4151   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    5.1178   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.0298   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3225    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.7149    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.4810    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.5948    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6152    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -2.3449    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -1.5455    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2610    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.9581    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.8733    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -4.8269   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -4.1581    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0912    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.7211   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -3.5427   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    3.0829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.7946    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    4.3161    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.1759    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.5465    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.0867    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    1.2564    2.5669 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 30  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  1  0  0  0
 12 50  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S](=O)(=O)C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(OC1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)/t18-,19-,21-,25+/m0/s1

> <INCHI_KEY>
ODAZGDXFSFEAAA-UHFFFAOYSA-N

> <FORMULA>
C25H45N3O7S

> <MOLECULAR_WEIGHT>
531.71

> <EXACT_MASS>
531.297821975

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.20592412400602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-{[(1S)-3-methanesulfonyl-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]hexanamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.3544900393333306

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.391483866212596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.931446754272393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1090020369021407

> <JCHEM_POLAR_SURFACE_AREA>
151.04

> <JCHEM_REFRACTIVITY>
136.72689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(1S)-3-methanesulfonyl-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
    8.4529   -2.7163   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -2.9782   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -3.6662   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -2.8428   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.4867   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7280   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.3251    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5779   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3093    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568    1.7171   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1897   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.5334    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.8642   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650    1.9504   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    2.2590   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    3.7552   -1.9758 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.2040    4.0559   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.6776   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.9308   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0352    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4117    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7004    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2904    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9590    0.4377    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1412    2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4013   -1.4617    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.0842    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.5033    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.6342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6478    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.0375    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.6482   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -2.7021   -1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4515    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9098    3.2234    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.7953    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -2.3293   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -3.6892   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.0058   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.6902   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -2.0532   -2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -3.9319   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5931   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.5927    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -3.3493   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -1.6626   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -0.9513   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1039   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.6182    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.1408    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.9974   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.9038   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.1734   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5362   -3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4776   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.8170   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    3.4151   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    5.1178   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.0298   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3225    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.7149    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.4810    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.5948    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6152    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -2.3449    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -1.5455    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2610    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.9581    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.8733    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -4.8269   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -4.1581    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0912    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.7211   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -3.5427   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    3.0829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.7946    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    4.3161    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.1759    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.5465    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.0867    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    1.2564    2.5669 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 16 18  2  0
 16 19  2  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  9 34  1  0
 34 35  1  0
 34 36  1  0
 33 30  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  8 48  1  0
  9 49  1  1
 12 50  1  0
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 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
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 17 58  1  0
 22 59  1  0
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 25 63  1  1
 26 64  1  0
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 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.453  -2.716  -0.800  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.590  -2.978  -2.025  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.287  -3.666  -1.657  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.461  -2.843  -0.721  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.116  -1.487  -1.351  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.277  -0.728  -0.426  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.888  -1.325   0.645  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.869   0.578  -0.616  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.008   1.309   0.316  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.757   1.717  -0.398  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.918   2.190  -1.542  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.543   1.533   0.237  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.766   1.864  -0.349  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.665   1.950  -1.840  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.929   2.259  -2.544  0.00  0.00           C+0
HETATM   16  S   UNK     0      -2.712   3.755  -1.976  0.00  0.00           S+0
HETATM   17  C   UNK     0      -4.204   4.056  -2.882  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.095   3.678  -0.531  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.793   4.931  -2.171  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.735   1.035   0.283  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.251   0.412   1.371  0.00  0.00           O+0
HETATM   22  N   UNK     0      -3.050   0.700   0.067  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.737  -0.290   1.056  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.959   0.438   1.412  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.802  -0.141   2.484  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.401  -1.462   2.411  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.979  -0.084   3.789  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.706  -1.503   0.312  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.566  -1.634  -0.316  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.547  -2.648   0.016  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.090  -4.037   0.514  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.785  -2.648  -0.718  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.667  -2.702  -1.501  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.780   2.451   0.903  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.910   3.223   1.844  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.879   1.795   1.750  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.425  -2.329  -1.149  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.691  -3.689  -0.299  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.973  -2.006  -0.114  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.141  -3.690  -2.661  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.476  -2.053  -2.576  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.765  -3.932  -2.592  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.586  -4.593  -1.077  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.048  -2.593   0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.545  -3.349  -0.382  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.565  -1.663  -2.306  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.087  -0.951  -1.530  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.176   1.104  -1.469  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.747   0.618   1.144  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.507   1.141   1.216  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.829   2.997  -0.073  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.030   2.904  -2.024  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.085   1.173  -2.318  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.585   2.536  -3.630  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.650   1.478  -2.693  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.092   3.817  -3.948  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.050   3.415  -2.496  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.543   5.118  -2.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.649   1.030  -0.685  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.999  -0.323   1.861  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.581   0.715   0.504  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.714   1.481   1.792  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.647   0.595   2.696  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.056  -1.615   1.539  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.749  -2.345   2.511  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.086  -1.546   3.331  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.703  -0.261   4.612  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.279  -0.958   3.789  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.474   0.873   3.863  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.568  -4.827  -0.107  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.469  -4.158   1.533  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.981  -4.091   0.453  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.405  -1.721  -0.711  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.413  -3.543  -0.780  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.255   3.083   0.118  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.019   2.795   2.860  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.191   4.316   1.858  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.823   3.176   1.572  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.553   2.547   2.209  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.395   1.087   1.105  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.373   1.256   2.567  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   48                                                  
CONECT    9    8   10   34   49                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   50                                                  
CONECT   13   12   14   20   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   59                                                  
CONECT   23   22   24   28   60                                             
CONECT   24   23   25   61   62                                             
CONECT   25   24   26   27   63                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   67   68   69                                             
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33   73   74                                             
CONECT   33   32   30                                                       
CONECT   34    9   35   36   75                                             
CONECT   35   34   76   77   78                                             
CONECT   36   34   79   80   81                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

RDKit          3D

81 81  0  0  0  0  0  0  0  0999 V2000
    8.4529   -2.7163   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -2.9782   -2.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -3.6662   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -2.8428   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.4867   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7280   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.3251    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5779   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3093    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7568    1.7171   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1897   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    1.5334    0.2365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.8642   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6650    1.9504   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292    2.2590   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    3.7552   -1.9758 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.2040    4.0559   -2.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    3.6776   -0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.9308   -2.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.0352    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4117    1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    0.7004    0.0666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -0.2904    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9590    0.4377    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -0.1412    2.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4013   -1.4617    2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791   -0.0842    3.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.5033    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.6342   -0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -2.6478    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -4.0375    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846   -2.6482   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -2.7021   -1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    2.4515    0.9027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9098    3.2234    1.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    1.7953    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -2.3293   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908   -3.6892   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -2.0058   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.6902   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7648   -3.9319   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -4.5931   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.5927    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0871   -0.9513   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    1.1039   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.6182    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    1.1408    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    2.9974   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    2.9038   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    1.1734   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5362   -3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.4776   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.8170   -3.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    3.4151   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    5.1178   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    1.0298   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3225    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810    0.7149    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.4810    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    0.5948    2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561   -1.6152    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -2.3449    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0860   -1.5455    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027   -0.2610    4.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -0.9581    3.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.8733    3.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684   -4.8269   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -4.1581    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0912    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -1.7211   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4133   -3.5427   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    3.0829    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    2.7946    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    4.3161    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    3.1759    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    2.5465    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    1.0867    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    1.2564    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-{1-[(3-methanesulfonyl-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidate	Generator
N-{1-[(3-methanesulphonyl-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidate	Generator
N-{1-[(3-methanesulphonyl-1-{[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}hexanimidic acid	Generator

Chemical Formula

C₂₅H₄₅N₃O₇S

Average Mass

531.7100 Da

Monoisotopic Mass

531.29782 Da

IUPAC Name

N-[(1S)-1-{[(1S)-3-methanesulfonyl-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]hexanamide

Traditional Name

N-[(1S)-1-{[(1S)-3-methanesulfonyl-1-{[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]hexanamide

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NC(C(C)C)C(=O)NC(CCS(C)(=O)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1

InChI Identifier

InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)

InChI Key

ODAZGDXFSFEAAA-UHFFFAOYSA-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, 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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Symploca	NPAtlas	22383253

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Sulfone
Sulfonyl
Ketone
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	1.71	ALOGPS
logP	1.35	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.04 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	136.73 m³·mol⁻¹	ChemAxon
Polarizability	58.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027450

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

78105345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pereira AR, Kale AJ, Fenley AT, Byrum T, Debonsi HM, Gilson MK, Valeriote FA, Moore BS, Gerwick WH: The carmaphycins: new proteasome inhibitors exhibiting an alpha,beta-epoxyketone warhead from a marine cyanobacterium. Chembiochem. 2012 Apr 16;13(6):810-7. doi: 10.1002/cbic.201200007. Epub 2012 Mar 1. [PubMed:22383253 ]

Showing NP-Card for Carmaphycin B (NP0010675)

MOL for NP0010675 (Carmaphycin B)

3D MOL for NP0010675 (Carmaphycin B)

3D SDF for NP0010675 (Carmaphycin B)

3D-SDF for NP0010675 (Carmaphycin B)

PDB for NP0010675 (Carmaphycin B)

3D PDB for NP0010675 (Carmaphycin B)

SMILES for NP0010675 (Carmaphycin B)

INCHI for NP0010675 (Carmaphycin B)

Structure for NP0010675 (Carmaphycin B)

3D Structure for NP0010675 (Carmaphycin B)