NP-MRD: Showing NP-Card for MS 681a (NP0061464)

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Record Information

Version

2.0

Created at

2022-04-28 06:15:00 UTC

Updated at

2022-04-28 06:15:00 UTC

NP-MRD ID

NP0061464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MS 681a

Description

(2R)-N-({[(1R)-1-{[(1R)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylpropyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-2-{[(2R)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylbutanimidic 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. MS 681a is found in Myrothecium sp. KY6568. Based on a literature review very few articles have been published on (2R)-N-({[(1R)-1-{[(1R)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylpropyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-2-{[(2R)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208152D          

 83 86  0  0  1  0            999 V2000
   18.7308   15.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7149   14.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9926   14.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2862   14.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3022   15.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0245   15.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5226   15.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0249   14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4968   14.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268   13.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   13.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8766   13.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466   14.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0664   13.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5263   14.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9027   13.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   12.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1232   14.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4995   13.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7200   13.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0963   13.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   13.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   12.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   13.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899   12.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   12.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   12.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   12.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835   12.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   12.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554   12.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0318   12.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1877   11.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   10.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845   11.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286   11.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2522   12.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1500   14.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863   14.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563   15.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466   12.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6867   11.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4968   12.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4167   11.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   10.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6867    9.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8766    9.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268    9.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6032    8.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7591    7.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8504    9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    8.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5770    8.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471    9.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1171    7.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9272    8.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673    7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1973    6.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2775    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4334    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1216    8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0876    7.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6277    7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576    6.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4378    7.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937    6.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2480    7.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7880    6.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5180    6.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5982    7.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8682    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3281    8.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5180    8.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9779    8.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0581    9.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1383    6.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9484    6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2184    7.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4885    5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2819    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471    7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 15 38  1  6  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 48 52  1  6  0  0  0
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 55 83  1  6  0  0  0
M  END

     RDKit          3D

174177  0  0  0  0  0  0  0  0999 V2000
   -2.8970    1.5838   -4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.3121   -3.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9901    3.2885   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    1.1145   -2.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -0.2720   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -1.0612   -1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6542   -0.6757   -1.8469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7559   -1.4362   -3.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957   -1.5705   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434   -1.4925   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -0.6413   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824   -2.3127   -0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5912   -2.0394    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3343    1.1174    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    1.7291    3.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.7498    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434   -1.2334    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208152D          

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   16.2268    9.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6032    8.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7591    7.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8504    9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    8.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5770    8.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471    9.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1171    7.9518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9272    8.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673    7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1973    6.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2775    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4334    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1216    8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0876    7.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6277    7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576    6.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4378    7.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937    6.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2480    7.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7880    6.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5180    6.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5982    7.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8682    7.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3281    8.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5180    8.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9779    8.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2480    9.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0581    9.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5982    9.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1383    6.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9484    6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2184    7.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4885    5.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2819    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471    7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 15 38  1  6  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  1  0  0  0
 48 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 72 77  1  0  0  0  0
 70 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 65 82  1  0  0  0  0
 55 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0061464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](C)(NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(C)=O)C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)67-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(68-41(4)75)35-43-26-17-14-18-27-43)56(82)66-39-50(76)70-49(36-44-37-65-47-29-20-19-28-46(44)47)53(79)73-61(10,12-2)57(83)69-45(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,37,40,45,48-49,63-65H,11-12,21-23,30-36,38-39,62H2,1-10H3,(H,66,82)(H,67,80)(H,68,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,45+,48-,49-,60-,61-/m1/s1

> <INCHI_KEY>
XMQRUEVZENBGDB-PJDHLDPASA-N

> <FORMULA>
C61H91N13O9

> <MOLECULAR_WEIGHT>
1150.481

> <EXACT_MASS>
1149.706271562

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
127.29356175433855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-({[(1R)-1-{[(1R)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(2R)-2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
1.4656776197492127

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.134072755882746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71072915047557

> <JCHEM_PKA_STRONGEST_BASIC>
10.596113270342384

> <JCHEM_POLAR_SURFACE_AREA>
327.7699999999999

> <JCHEM_REFRACTIVITY>
318.28540000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-({[(1R)-1-{[(1R)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(2R)-2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      34.964  28.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.935  26.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.586  26.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.268  26.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.297  28.472   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.646  29.216   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      30.842  28.976   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      29.913  27.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.794  26.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.290  25.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.778  24.739   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.770  25.903   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.274  27.358   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      26.257  25.612   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      25.249  26.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.085  25.768   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.376  24.255   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      22.630  26.272   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      21.466  25.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.011  25.768   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      18.846  24.759   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.391  25.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.227  24.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.772  24.759   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      13.608  23.751   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.153  24.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.989  23.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533  23.751   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.369  22.743   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.914  23.247   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      21.757  23.751   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.593  22.743   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.884  21.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.720  20.223   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.264  20.727   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.973  22.239   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.138  23.247   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.413  27.784   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.241  27.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.745  29.395   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      28.274  23.283   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      29.282  22.119   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.794  22.410   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      28.778  20.664   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      29.786  19.500   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      29.282  18.045   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      27.770  17.754   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      30.290  16.881   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.126  15.872   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.417  14.360   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.454  17.889   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      31.298  15.717   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      32.810  16.008   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      33.315  17.463   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      33.819  14.843   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      35.331  15.134   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      36.339  13.970   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      35.835  12.515   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      37.851  14.261   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      38.142  12.749   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.560  15.774   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      39.364  14.552   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      40.372  13.388   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      39.868  11.933   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      41.884  13.679   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.175  12.167   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      43.396  13.970   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      44.404  12.806   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      43.900  11.351   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      45.917  13.097   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      46.421  14.552   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      45.413  15.717   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      43.900  15.425   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      42.892  16.590   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      43.396  18.045   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      44.908  18.336   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      45.917  17.172   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      46.925  11.933   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      48.437  12.224   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      48.941  13.679   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      49.445  11.060   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      41.593  15.192   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      33.315  13.388   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   38   39                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   19   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   15                                                            
CONECT   39   15   40                                                       
CONECT   40   39                                                            
CONECT   41   11   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51   52                                             
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   83                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67   82                                             
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   72                                                       
CONECT   78   70   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   65                                                            
CONECT   83   55                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₁H₉₁N₁₃O₉

Average Mass

1150.4810 Da

Monoisotopic Mass

1149.70627 Da

IUPAC Name

(2R)-N-({[(1R)-1-{[(1R)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-2-[(2R)-2-(2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@](C)(NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(C)=O)C(=O)NCC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)67-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(68-41(4)75)35-43-26-17-14-18-27-43)56(82)66-39-50(76)70-49(36-44-37-65-47-29-20-19-28-46(44)47)53(79)73-61(10,12-2)57(83)69-45(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,37,40,45,48-49,63-65H,11-12,21-23,30-36,38-39,62H2,1-10H3,(H,66,82)(H,67,80)(H,68,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,45+,48-,49-,60-,61-/m1/s1

InChI Key

XMQRUEVZENBGDB-PJDHLDPASA-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
Myrothecium sp. KY6568	Fungi	KNApSAcK

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
3-alkylindole
Amphetamine or derivatives
Indole or derivatives
Indole
Aralkylamine
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.3	ALOGPS
logP	1.47	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	327.77 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	318.29 m³·mol⁻¹	ChemAxon
Polarizability	127.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

163106581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for MS 681a (NP0061464)

MOL for NP0061464 (MS 681a)

3D MOL for NP0061464 (MS 681a)

3D SDF for NP0061464 (MS 681a)

3D-SDF for NP0061464 (MS 681a)

PDB for NP0061464 (MS 681a)

3D PDB for NP0061464 (MS 681a)

SMILES for NP0061464 (MS 681a)

INCHI for NP0061464 (MS 681a)

Structure for NP0061464 (MS 681a)

3D Structure for NP0061464 (MS 681a)