ChemSpider 2D Image | (2S,3aS,7aS)-N-(4-Carbamimidoylbenzyl)-1-[(2R,3S)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-methylpentanoyl]octahydro-1H-indole-2-carboxamide | C32H43N5O4

(2S,3aS,7aS)-N-(4-Carbamimidoylbenzyl)-1-[(2R,3S)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-methylpentanoyl]octahydro-1H-indole-2-carboxamide

  • Molecular FormulaC32H43N5O4
  • Average mass561.715 Da
  • Monoisotopic mass561.331482 Da
  • ChemSpider ID23305318

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3aS,7aS)-N-(4-Carbamimidoylbenzyl)-1-[(2R,3S)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-N-(4-Carbamimidoylbenzyl)-1-[(2R,3S)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-methylpentanoyl]octahydro-1H-indole-2-carboxamide [ACD/IUPAC Name]
(2S,3aS,7aS)-N-(4-Carbamimidoylbenzyl)-1-[(2R,3S)-2-{[(2R)-2-hydroxy-3-phénylpropanoyl]amino}-3-méthylpentanoyl]octahydro-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-[2-((R)-(2S,3R)-2-hydroxy-3-phenyl-propionylamino)-3-methyl-pentanoyl]-octahydro-indole-2-carboxylic acid 4-carbamimidoyl-benzylamide
CHEMBL391986
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391986/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 156.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 23.82
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 23.98
Polar Surface Area: 149 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 433.9±7.0 cm3

Click to predict properties on the Chemicalize site


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