NP-MRD: Showing NP-Card for (3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid (NP0183407)

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Record Information

Version

2.0

Created at

2022-09-03 22:18:50 UTC

Updated at

2022-09-03 22:18:51 UTC

NP-MRD ID

NP0183407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid

Description

(3S)-N-[(2S)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review very few articles have been published on (3S)-N-[(2S)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042200182D          

 39 40  0  0  1  0            999 V2000
    2.1436   -3.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -5.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292   -5.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -7.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -7.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -7.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292   -8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -9.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -9.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143  -10.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287  -10.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -5.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -5.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -6.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -4.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693   -5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -4.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1865   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580   -5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -3.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257   -2.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0696   -1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1213   -5.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -6.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 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  1  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  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
 33 35  1  0  0  0  0
 27 36  2  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
M  END


  Mrv1652309042200182D          

 39 40  0  0  1  0            999 V2000
    2.1436   -3.8629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -5.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292   -5.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -6.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -7.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -7.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -7.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4292   -8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -9.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -8.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -9.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -9.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143  -10.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287  -10.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -5.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -5.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -5.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -6.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -4.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693   -5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018   -4.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1865   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3580   -5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6280   -3.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257   -2.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0696   -1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1213   -5.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802   -6.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -6.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 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  1  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  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
 33 35  1  0  0  0  0
 27 36  2  0  0  0  0
 36 37  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC\C=C\C[C@@H](C=O)N=C(O)C[C@H](NC(=O)C1=CC(NC(=O)C2=CC(=CN2)N=C(O)CNC(N)=N)=CN1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)/b2-1+/t13-,14-/m0/s1

> <INCHI_KEY>
UNZNMERRZITKPA-FAVCQXFFSA-N

> <FORMULA>
C23H29N11O5

> <MOLECULAR_WEIGHT>
539.557

> <EXACT_MASS>
539.235313078

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.501724461988616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-N-[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid

> <JCHEM_LOGP>
-5.813946154283707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.988387263307008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6835440107976107

> <JCHEM_PKA_STRONGEST_BASIC>
11.713074124981976

> <JCHEM_POLAR_SURFACE_AREA>
283.74

> <JCHEM_REFRACTIVITY>
155.29329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0       4.001  -7.211   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.001  -8.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668 -11.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.668 -12.601   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001 -13.371   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.334 -13.371   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334 -14.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668 -15.681   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.668 -17.221   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000 -15.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -17.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.333 -17.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.333 -19.531   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667 -20.301   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.335 -11.061   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.669 -10.291   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.669  -8.751   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -11.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.409 -10.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.440 -11.579   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      11.971 -11.418   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.598 -10.011   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.693  -8.765   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.129  -9.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.899  -8.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.406  -8.837   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.550  -7.806   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.015  -8.282   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.335  -9.788   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.159  -7.252   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      19.839  -5.745   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      20.983  -4.715   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      22.448  -5.191   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      20.663  -3.208   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      16.567 -10.368   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      15.160 -10.994   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.670 -12.913   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.163 -12.592   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   25                                                       
CONECT   38   21   39                                                       
CONECT   39   38   19                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
(3S)-N-[(2S)-6-Amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidate	Generator

Chemical Formula

C₂₃H₂₉N₁₁O₅

Average Mass

539.5570 Da

Monoisotopic Mass

539.23531 Da

IUPAC Name

(3S)-N-[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid

Traditional Name

(3S)-N-[(2S,4E)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid

CAS Registry Number

Not Available

SMILES

NC\C=C\C[C@@H](C=O)N=C(O)C[C@H](NC(=O)C1=CC(NC(=O)C2=CC(=CN2)N=C(O)CNC(N)=N)=CN1)C#N

InChI Identifier

InChI=1S/C23H29N11O5/c24-4-2-1-3-13(12-35)31-19(36)7-14(8-25)33-21(38)18-6-16(10-29-18)34-22(39)17-5-15(9-28-17)32-20(37)11-30-23(26)27/h1-2,5-6,9-10,12-14,28-29H,3-4,7,11,24H2,(H,31,36)(H,32,37)(H,33,38)(H,34,39)(H4,26,27,30)/b2-1+/t13-,14-/m0/s1

InChI Key

UNZNMERRZITKPA-FAVCQXFFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

2-heteroaryl carboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
Pyrrole-2-carboxylic acid or derivatives
Pyrrole-2-carboxamide
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Guanidine
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Nitrile
Carbonitrile
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-5.8	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	11.71	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.29 m³·mol⁻¹	ChemAxon
Polarizability	53.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

162854589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid (NP0183407)

MOL for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

3D MOL for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

3D SDF for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

3D-SDF for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

PDB for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

3D PDB for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

SMILES for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

INCHI for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

Structure for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)

3D Structure for NP0183407 ((3s)-n-[(2s,4e)-6-amino-1-oxohex-4-en-2-yl]-3-[(4-{4-[(2-carbamimidamido-1-hydroxyethylidene)amino]-1h-pyrrole-2-amido}-1h-pyrrol-2-yl)formamido]-3-cyanopropanimidic acid)