NP-MRD: Showing NP-Card for n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid (NP0182089)

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Record Information

Version

2.0

Created at

2022-09-03 20:42:50 UTC

Updated at

2022-09-03 20:42:50 UTC

NP-MRD ID

NP0182089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid

Description

N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid is found in Jaspis splendens. Based on a literature review very few articles have been published on N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222422D          

 50 52  0  0  0  0            999 V2000
    5.7365   -5.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -4.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0240   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5391    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2740    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2740    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4510   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 29 30  2  0  0  0  0
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 32 33  1  0  0  0  0
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 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
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  7 44  1  0  0  0  0
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 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
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  7 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  2  0
 22 13  1  0
 50 44  1  0
 22 17  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  1
 10 59  1  0
 11 60  1  6
 12 61  1  0
 12 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 27 71  1  6
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  1
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  6
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  6
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 45 97  1  0
 46 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
M  END


  Mrv1652309032222422D          

 50 52  0  0  0  0            999 V2000
    5.7365   -5.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -4.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -4.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.8729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -0.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    3.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
NP0182089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC(N=C(O)C(CC1=C(Br)NC2=CC=CC=C12)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)CC(C)O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)

> <INCHI_KEY>
MQSADLRWWNQXKN-UHFFFAOYSA-N

> <FORMULA>
C38H51BrN4O7

> <MOLECULAR_WEIGHT>
755.751

> <EXACT_MASS>
754.294113

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.99845828264257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid

> <JCHEM_LOGP>
6.520524032333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.477719047872987

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354632925841248

> <JCHEM_PKA_STRONGEST_BASIC>
2.3118780548639393

> <JCHEM_POLAR_SURFACE_AREA>
168.04

> <JCHEM_REFRACTIVITY>
198.07430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.708 -10.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.938  -8.712   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.398  -8.712   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.628  -7.379   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.398  -6.045   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.088  -7.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.318  -6.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.088  -4.711   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.318  -3.378   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.778  -3.378   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.088  -2.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.318  -0.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.778  -0.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.873  -1.956   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0       2.873  -3.496   0.000  0.00  0.00          Br+0
HETATM   16  N   UNK     0       1.408  -1.480   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.408   0.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.264   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.584   2.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.049   3.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.193   2.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.873   0.536   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.628  -2.044   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.398  -3.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.398  -0.710   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.628   0.623   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.938  -0.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.708  -2.044   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.708   0.623   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.248   0.623   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.018  -0.710   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.018   1.957   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.248   3.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.558   1.957   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.328   3.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.558   4.624   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.868   3.291   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.638   4.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.178   4.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.868   5.958   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.638   7.292   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.868   8.625   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      19.178   7.292   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.778  -6.045   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.008  -7.379   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.468  -7.379   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.698  -6.045   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.842  -6.045   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.468  -4.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.008  -4.711   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   13   17                                                  
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    7   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                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidate	Generator

Chemical Formula

C₃₈H₅₁BrN₄O₇

Average Mass

755.7510 Da

Monoisotopic Mass

754.29411 Da

IUPAC Name

N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid

Traditional Name

N-(1-{[2-(2-bromo-1H-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-C-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(N=C(O)C(CC1=C(Br)NC2=CC=CC=C12)N(C)C(=O)C(C)N=C(O)C(C)CC(C)=CC(C)CC(C)O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)

InChI Key

MQSADLRWWNQXKN-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, 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
Jaspis splendens	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Fatty acyl
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Carboxamide group
Secondary alcohol
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organobromide
Organohalogen 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	6.52	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	2.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.04 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	198.07 m³·mol⁻¹	ChemAxon
Polarizability	77 Å³	ChemAxon
Number of Rings	3	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

75966516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid (NP0182089)

MOL for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

3D MOL for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

3D SDF for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

3D-SDF for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

PDB for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

3D PDB for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

SMILES for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

INCHI for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

Structure for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)

3D Structure for NP0182089 (n-(1-{[2-(2-bromo-1h-indol-3-yl)-1-{[3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-c-hydroxycarbonimidoyl}ethyl](methyl)carbamoyl}ethyl)-8-hydroxy-2,4,6-trimethylnon-4-enimidic acid)