NP-MRD: Showing NP-Card for n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0182456)

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Record Information

Version

1.0

Created at

2022-09-03 21:09:27 UTC

Updated at

2022-09-03 21:09:28 UTC

NP-MRD ID

NP0182456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

Description

N-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032223092D          

 48 50  0  0  0  0            999 V2000
   -1.1756   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -3.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    1.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.2033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -4.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -4.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -3.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -4.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -7.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -6.0097    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 26 48  1  0  0  0  0
M  END


  Mrv1652309032223092D          

 48 50  0  0  0  0            999 V2000
   -1.1756   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.8051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -3.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    1.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.2033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -4.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -5.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -4.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -3.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -4.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -6.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -7.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -7.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -6.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -6.0097    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(N=C(O)C(O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=NC(CCCNC(N)=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)

> <INCHI_KEY>
CUWDICYBIPXADQ-UHFFFAOYSA-N

> <FORMULA>
C30H45ClN6O10S

> <MOLECULAR_WEIGHT>
717.23

> <EXACT_MASS>
716.2606405

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63576659192735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
0.6708779718422113

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.287256168532082

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5524993751288187

> <JCHEM_PKA_STRONGEST_BASIC>
12.043211746707732

> <JCHEM_POLAR_SURFACE_AREA>
268.52

> <JCHEM_REFRACTIVITY>
184.87409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic 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      -2.194  -7.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.450  -5.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.246  -4.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.089  -5.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.885  -7.133   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.425  -7.103   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.169  -5.754   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.709  -5.725   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.373  -4.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.834  -4.466   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.117  -3.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.322  -1.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.782  -1.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.014  -0.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.730   0.868   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.065   2.187   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       0.679   3.535   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       1.423   4.883   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.669   4.279   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.027   2.791   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.270   0.898   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       3.014   2.246   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       3.066  -0.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.141  -8.481   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.399  -8.511   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.937  -9.799   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.471  -9.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.479  -8.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.975  -7.311   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.991  -9.058   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.000  -7.894   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.495  -6.438   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.504  -5.274   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.512  -8.185   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.520  -7.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.032  -7.311   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.040  -6.147   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.553  -6.438   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      13.561  -5.274   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      13.057  -7.894   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.820 -11.431   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.502 -12.226   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.211 -13.738   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.245 -14.243   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.409 -13.234   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.864 -13.738   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.118 -11.722   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.337 -11.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
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   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   12                                                       
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   48                                                  
CONECT   27   26   28   41                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   27   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42   26                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Value	Source
N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator
N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulphooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator
N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulphooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid	Generator

Chemical Formula

C₃₀H₄₅ClN₆O₁₀S

Average Mass

717.2300 Da

Monoisotopic Mass

716.26064 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(N=C(O)C(O)CC1=CC=C(OS(O)(=O)=O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=NC(CCCNC(N)=N)C=O

InChI Identifier

InChI=1S/C30H45ClN6O10S/c1-16(2)10-22(36-28(42)25(40)12-17-5-8-26(21(31)11-17)47-48(44,45)46)29(43)37-23-14-20(39)7-6-18(23)13-24(37)27(41)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-25,39-40H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,41)(H,36,42)(H4,32,33,34)(H,44,45,46)

InChI Key

CUWDICYBIPXADQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Phenylsulfate
Arylsulfate
Indole or derivatives
Phenoxy compound
N-acylpyrrolidine
Halobenzene
Chlorobenzene
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Pyrrolidine
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
Aldehyde
Alcohol
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

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

56660478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0182456)

MOL for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0182456 (n-(5-carbamimidamido-1-oxopentan-2-yl)-1-[2-({3-[3-chloro-4-(sulfooxy)phenyl]-1,2-dihydroxypropylidene}amino)-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)