ChemSpider 2D Image | N-[(2R)-1-{[(2S,3S,5R)-1-Cyclohexyl-3-hydroxy-5-{[2-(4-morpholinyl)ethyl]carbamoyl}-7-octyn-2-yl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]-1H-benzimidazole-2-carboxamide | C33H48N6O5S

N-[(2R)-1-{[(2S,3S,5R)-1-Cyclohexyl-3-hydroxy-5-{[2-(4-morpholinyl)ethyl]carbamoyl}-7-octyn-2-yl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]-1H-benzimidazole-2-carboxamide

  • Molecular FormulaC33H48N6O5S
  • Average mass640.836 Da
  • Monoisotopic mass640.340698 Da
  • ChemSpider ID8659682

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Benzimidazole-2-carboxamide, N-[(1R)-2-[[(1S,2S,4R)-1-(cyclohexylmethyl)-2-hydroxy-4-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]-6-heptyn-1-yl]amino]-1-[(methylthio)methyl]-2-oxoethyl]- [ACD/Index Name]
N-[(2R)-1-{[(2S,3S,5R)-1-Cyclohexyl-3-hydroxy-5-{[2-(4-morpholinyl)ethyl]carbamoyl}-7-octin-2-yl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]-1H-benzimidazol-2-carboxamid [German] [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3S,5R)-1-Cyclohexyl-3-hydroxy-5-{[2-(4-morpholinyl)ethyl]carbamoyl}-7-octyn-2-yl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]-1H-benzimidazole-2-carboxamide [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3S,5R)-1-Cyclohexyl-3-hydroxy-5-{[2-(4-morpholinyl)éthyl]carbamoyl}-7-octyn-2-yl]amino}-3-(méthylsulfanyl)-1-oxo-2-propanyl]-1H-benzimidazole-2-carboxamide [French] [ACD/IUPAC Name]
N-[(2R)-1-{[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
1H-Benzoimidazole-2-carboxylic acid {1-[1-cyclohexylmethyl-2-hydroxy-4-(2-morpholin-4-yl-ethylcarbamoyl)-hept-6-ynylcarbamoyl]-2-methylsulfanyl-ethyl}-amide
CHEMBL83697

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 176.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 3.14
ACD/KOC (pH 5.5): 36.52
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 40.21
ACD/KOC (pH 7.4): 467.15
Polar Surface Area: 174 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 522.2±3.0 cm3

Click to predict properties on the Chemicalize site


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