NP-MRD: Showing NP-Card for n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid (NP0144846)

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Record Information

Version

2.0

Created at

2022-09-01 23:55:11 UTC

Updated at

2022-09-01 23:55:11 UTC

NP-MRD ID

NP0144846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid

Description

N-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506392D          

 44 47  0  0  0  0            999 V2000
    3.0864   -4.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -4.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -5.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -6.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -5.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -6.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   -4.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1160   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396   -4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751   -5.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546   -5.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -5.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9110  -12.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089  -13.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3551  -11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251506392D          

 44 47  0  0  0  0            999 V2000
    3.0864   -4.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -4.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5970   -4.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1160   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396   -4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751   -5.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546   -5.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -5.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496   -6.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475   -6.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875   -7.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1054   -7.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655   -6.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5234   -7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -7.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9414   -7.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8393   -8.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793   -8.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4213   -8.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034   -8.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6613   -8.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -8.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593   -9.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7992   -9.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2172   -9.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151  -10.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7731  -11.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710  -12.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110  -12.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089  -13.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531  -11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551  -11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCCCNC(=O)C1CC2CCC(O)CC2N1C(=O)C(CC1=CC=CC=C1)NC(=O)C(O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)

> <INCHI_KEY>
HYPWKJJQJSEUDS-UHFFFAOYSA-N

> <FORMULA>
C32H44N6O6

> <MOLECULAR_WEIGHT>
608.74

> <EXACT_MASS>
608.332233161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.707100652825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-6-hydroxy-1-{2-[2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl}-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.009110570699496263

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.507400527721177

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50097709615494

> <JCHEM_PKA_STRONGEST_BASIC>
11.870015312466386

> <JCHEM_POLAR_SURFACE_AREA>
201.09999999999997

> <JCHEM_REFRACTIVITY>
175.07500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-6-hydroxy-1-{2-[2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl}-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       5.761  -7.820   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.257  -9.275   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.745  -9.566   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       6.265 -10.439   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.778 -10.148   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.786 -11.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.298 -11.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.306 -12.186   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.819 -11.895   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      13.323 -10.439   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.314  -9.275   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.835 -10.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.488  -8.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.016  -8.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.181  -7.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.636  -8.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.927  -9.953   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.382 -10.457   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.763 -10.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.307 -10.457   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.959 -11.201   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      15.769 -12.729   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.350 -13.328   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.997 -13.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.416 -13.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.644 -13.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.062 -13.389   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.291 -14.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.100 -15.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.681 -16.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.453 -15.516   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.806 -15.186   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      18.034 -16.115   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.534 -16.464   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.844 -17.643   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.425 -18.242   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.072 -18.572   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.882 -20.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.110 -21.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.919 -22.558   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.501 -23.157   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.310 -24.685   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.272 -22.228   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.463 -20.700   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
N-(4-Carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₂H₄₄N₆O₆

Average Mass

608.7400 Da

Monoisotopic Mass

608.33223 Da

IUPAC Name

N-(4-carbamimidamidobutyl)-6-hydroxy-1-{2-[2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl}-octahydro-1H-indole-2-carboxamide

Traditional Name

N-(4-carbamimidamidobutyl)-6-hydroxy-1-{2-[2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoyl}-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCNC(=O)C1CC2CCC(O)CC2N1C(=O)C(CC1=CC=CC=C1)NC(=O)C(O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)

InChI Key

HYPWKJJQJSEUDS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Indole or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Guanidine
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Imine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
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
logP	0.7	ALOGPS
logP	0.0091	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	11.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	201.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.08 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	4	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

73049192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid (NP0144846)

MOL for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0144846 (n-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)