NP-MRD: Showing NP-Card for (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid (NP0222471)

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Record Information

Version

2.0

Created at

2022-09-06 00:18:59 UTC

Updated at

2022-09-06 00:18:59 UTC

NP-MRD ID

NP0222471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid

Description

(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1H-indol-3-yl)propanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid is found in Litoria rubella. Based on a literature review very few articles have been published on (2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1H-indol-3-yl)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202192D          

 53 57  0  0  1  0            999 V2000
    2.6664   -4.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -5.8858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -7.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414   -8.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -8.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -8.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -9.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914  -10.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336  -10.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -9.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -8.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -5.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5793   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.8253    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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   -6.5580    0.0338   -2.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5948    4.5159    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6475    5.3540    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833    3.6856    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    2.8543    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898   -0.3478   -0.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.2473   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302    1.0636   -0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.2934   -1.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1258   -2.6392   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -3.4864   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -4.2933    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -4.8915    1.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2441   -4.5343    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4835   -4.8829    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452   -4.3877    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400   -3.5216   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -3.1853   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1987    1.4561    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400    1.1217    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    0.1688   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842   -0.0639   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    0.6036    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6290   -4.6674    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0
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 14  5  1  0
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 16 64  1  0
  5 56  1  1
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  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
  4 55  1  0
  2  1  1  0
M  END


  Mrv1652309062202192D          

 53 57  0  0  1  0            999 V2000
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    3.0789   -5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1190   -4.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5793   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.8253    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  4  0  0  0
 39 41  2  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C40H49N7O6/c1-24(2)19-34(46-37(50)30(41)20-25-9-4-3-5-10-25)40(53)47-18-8-13-35(47)39(52)45-33(22-27-23-43-31-12-7-6-11-29(27)31)38(51)44-32(36(42)49)21-26-14-16-28(48)17-15-26/h3-7,9-12,14-17,23-24,30,32-35,43,48H,8,13,18-22,41H2,1-2H3,(H2,42,49)(H,44,51)(H,45,52)(H,46,50)/t30-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
DCJRUNSLGWAJNE-BLRSMAGHSA-N

> <FORMULA>
C40H49N7O6

> <MOLECULAR_WEIGHT>
723.875

> <EXACT_MASS>
723.374432326

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.77109730697629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1H-indol-3-yl)propanimidic acid

> <JCHEM_LOGP>
0.7617989221342565

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.376181346055657

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7338456345573574

> <JCHEM_PKA_STRONGEST_BASIC>
12.639157289292141

> <JCHEM_POLAR_SURFACE_AREA>
224.19999999999996

> <JCHEM_REFRACTIVITY>
212.29789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1H-indol-3-yl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.977  -8.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747  -9.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287  -9.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977 -10.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437 -10.987   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.437 -13.654   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.977 -13.654   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667 -14.988   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.437 -16.322   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.127 -14.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357 -16.322   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.127 -17.655   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.357 -18.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.183 -18.989   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.953 -17.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.183 -16.322   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.653   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.437  -8.319   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.127  -9.653   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.222 -10.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.243 -10.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.243  -8.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.204  -6.622   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.411  -1.724   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      -2.393  -3.509   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -3.424  -2.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.948  -0.900   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.978   0.244   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.485  -0.076   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.515   1.069   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.039   2.533   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.070   3.678   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.533   2.853   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.503   1.709   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.930  -2.685   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -5.406  -4.150   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      -5.961  -1.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   33                                                  
CONECT   39   28   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
CONECT   51   42   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1H-indol-3-yl)propanimidate	Generator

Chemical Formula

C₄₀H₄₉N₇O₆

Average Mass

723.8750 Da

Monoisotopic Mass

723.37443 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N

InChI Identifier

InChI=1S/C40H49N7O6/c1-24(2)19-34(46-37(50)30(41)20-25-9-4-3-5-10-25)40(53)47-18-8-13-35(47)39(52)45-33(22-27-23-43-31-12-7-6-11-29(27)31)38(51)44-32(36(42)49)21-26-14-16-28(48)17-15-26/h3-7,9-12,14-17,23-24,30,32-35,43,48H,8,13,18-22,41H2,1-2H3,(H2,42,49)(H,44,51)(H,45,52)(H,46,50)/t30-,32-,33-,34-,35-/m0/s1

InChI Key

DCJRUNSLGWAJNE-BLRSMAGHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litoria rubella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Heteroaromatic compound
Pyrrole
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Carbonyl group
Organic oxide
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
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	0.76	ChemAxon
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	12.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	212.3 m³·mol⁻¹	ChemAxon
Polarizability	77.77 Å³	ChemAxon
Number of Rings	5	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

8570560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid (NP0222471)

MOL for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

3D MOL for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

3D SDF for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

3D-SDF for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

PDB for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

3D PDB for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

SMILES for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

INCHI for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

Structure for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)

3D Structure for NP0222471 ((2s)-2-({[(2s)-1-[(2s)-2-{[(2s)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-n-[(1s)-1-(c-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-3-(1h-indol-3-yl)propanimidic acid)