NP-MRD: Showing NP-Card for (2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0158884)

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Record Information

Version

2.0

Created at

2022-09-02 16:32:53 UTC

Updated at

2022-09-02 16:32:53 UTC

NP-MRD ID

NP0158884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

Description

1A2c belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. (2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid was first documented in 1996 (PMID: 8756465). Based on a literature review very few articles have been published on 1a2c.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218322D          

 43 45  0  0  1  0            999 V2000
   -2.3990   -4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -4.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1480   -5.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -4.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -6.0198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9452   -6.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -6.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -7.4644    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
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  2  4  1  0  0  0  0
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 43 21  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022218322D          

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   -1.9728   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -4.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -6.0198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9452   -6.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -6.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -7.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -8.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908   -8.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184   -7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -6.7739    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
    0.4741   -3.8210    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  2  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  2  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  2  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  1  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  2  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  1  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  6  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  4  0  0  0
 23 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 22 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0158884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=N[C@H](CO)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20-,22+,23-,24-,25-,26+/m0/s1

> <INCHI_KEY>
ZRJNSRDWYFDFAT-OUZOMVJXSA-N

> <FORMULA>
C30H48N6O7

> <MOLECULAR_WEIGHT>
604.749

> <EXACT_MASS>
604.35844791

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.05353286848649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-carbamimidamido-1-hydroxypentan-2-yl)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.087708319222561

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.9920895412320885

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8125322334801894

> <JCHEM_PKA_STRONGEST_BASIC>
12.044258748333096

> <JCHEM_POLAR_SURFACE_AREA>
228.30999999999995

> <JCHEM_REFRACTIVITY>
171.13550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-carbamimidamido-1-hydroxypentan-2-yl)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.478  -8.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.734  -7.222   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.530  -5.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.194  -7.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.399  -8.511   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.143  -9.859   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.683  -9.889   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.101  -9.290   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.427 -11.237   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.631 -12.555   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.966 -11.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.711 -12.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.915 -13.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.659 -15.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.199 -15.312   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.943 -16.660   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.994 -13.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.250 -12.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.141  -8.481   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.885  -7.133   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.937  -9.799   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.471  -9.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.479  -8.767   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.975  -7.311   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       4.991  -9.058   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.000  -7.894   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.495  -6.438   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.504  -5.274   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.512  -8.185   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.520  -7.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.032  -7.311   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.040  -6.147   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      12.553  -6.438   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      13.561  -5.274   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      13.057  -7.894   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.820 -11.431   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.502 -12.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.211 -13.738   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.245 -14.243   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.409 -13.234   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.864 -13.738   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.118 -11.722   0.000  0.00  0.00           C+0
HETATM   43  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   19                                                  
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   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   22   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37   21                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈N₆O₇

Average Mass

604.7490 Da

Monoisotopic Mass

604.35845 Da

IUPAC Name

N-(5-carbamimidamido-1-hydroxypentan-2-yl)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

Traditional Name

N-(5-carbamimidamido-1-hydroxypentan-2-yl)-1-[(2S)-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(O)=N[C@H](CO)CCCNC(N)=N

InChI Identifier

InChI=1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20-,22+,23-,24-,25-,26+/m0/s1

InChI Key

ZRJNSRDWYFDFAT-OUZOMVJXSA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Cyclic alcohol
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Organopnictogen compound
Primary alcohol
Organic nitrogen 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	0.14	ALOGPS
logP	-1.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	171.14 m³·mol⁻¹	ChemAxon
Polarizability	66.05 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

392125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

Dong MS, Bell LC, Guo Z, Phillips DR, Blair IA, Guengerich FP: Identification of retained N-formylmethionine in bacterial recombinant mammalian cytochrome P450 proteins with the N-terminal sequence MALLLAVFL...: roles of residues 3-5 in retention and membrane topology. Biochemistry. 1996 Aug 6;35(31):10031-40. doi: 10.1021/bi960873z. [PubMed:8756465 ]
LOTUS database [Link]

Showing NP-Card for (2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid (NP0158884)

MOL for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0158884 ((2s,3as,6r,7as)-n-[(2s)-5-carbamimidamido-1-hydroxypentan-2-yl]-1-[(2s)-2-{[(2r)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl]-6-hydroxy-octahydroindole-2-carboximidic acid)