NP-MRD: Showing NP-Card for n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid (NP0231163)

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Record Information

Version

2.0

Created at

2022-09-06 11:53:40 UTC

Updated at

2022-09-06 11:53:40 UTC

NP-MRD ID

NP0231163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid

Description

N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid 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. Based on a literature review very few articles have been published on N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213532D          

 43 45  0  0  0  0            999 V2000
   -3.9889   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -3.3182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7005   -4.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 23 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062213532D          

 43 45  0  0  0  0            999 V2000
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   -6.2698   -3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -4.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113   -5.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398   -6.0783    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4959   -5.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090   -5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4521   -3.9545    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0544   -3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -2.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051   -3.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -4.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -3.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -5.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821   -4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571   -4.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 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
 24 36  1  0  0  0  0
 36 37  1  0  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  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C(O)CC1=CC(Br)=C(O)C(Br)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=NCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C29H44Br2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)

> <INCHI_KEY>
HLHFYIIZYTUCEC-UHFFFAOYSA-N

> <FORMULA>
C29H44Br2N6O6

> <MOLECULAR_WEIGHT>
732.515

> <EXACT_MASS>
730.168909

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6650931770762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
0.3157497471144425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.546757451282709

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.902670691478126

> <JCHEM_PKA_STRONGEST_BASIC>
12.057853721195956

> <JCHEM_POLAR_SURFACE_AREA>
208.07999999999998

> <JCHEM_REFRACTIVITY>
180.34159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.446  -1.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.126  -3.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.661  -3.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.517  -2.627   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.341  -5.163   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.485  -6.194   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.950  -5.718   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.270  -4.212   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.094  -6.748   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.774  -8.255   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.559  -6.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.704  -7.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.383  -8.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.528  -9.840   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0     -12.208 -11.346   0.000  0.00  0.00          Br+0
HETATM   16  C   UNK     0     -13.992  -9.364   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.137 -10.394   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.313  -7.858   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0     -15.777  -7.382   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0     -13.168  -6.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.876  -5.639   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.732  -4.609   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -3.556  -7.146   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.149  -7.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.816  -7.002   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.816  -5.462   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.518  -7.772   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.852  -7.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.185  -7.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.519  -7.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.853  -7.772   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.186  -7.002   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.520  -7.772   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.854  -7.002   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       8.520  -9.312   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.310  -9.304   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.817  -9.624   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.587 -10.957   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.127 -10.957   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.897  -9.624   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.437  -9.624   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.127  -8.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.587  -8.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
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   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   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   24   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   23                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-(4-Carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₉H₄₄Br₂N₆O₆

Average Mass

732.5150 Da

Monoisotopic Mass

730.16891 Da

IUPAC Name

N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid

Traditional Name

N-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(O)CC1=CC(Br)=C(O)C(Br)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=NCCCCNC(N)=N

InChI Identifier

InChI=1S/C29H44Br2N6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)

InChI Key

HLHFYIIZYTUCEC-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 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
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Indole or derivatives
2-halophenol
2-bromophenol
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Halobenzene
Bromobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Fatty amide
Cyclic alcohol
Pyrrolidine
Tertiary carboxylic acid amide
Guanidine
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboximidamide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organobromide
Organohalogen compound
Imine
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	0.32	ChemAxon
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	208.08 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	180.34 m³·mol⁻¹	ChemAxon
Polarizability	70.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78072169

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-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid (NP0231163)

MOL for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D MOL for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D SDF for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D-SDF for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

PDB for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D PDB for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

SMILES for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

INCHI for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

Structure for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)

3D Structure for NP0231163 (n-(4-carbamimidamidobutyl)-1-(2-{[3-(3,5-dibromo-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-3-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid)