ChemSpider 2D Image | {1-[2-({[(1S,4S,6S)-6-Isopropyl-4-{[5-(methoxycarbonyl)-1H-benzimidazol-2-yl]methyl}-3-methyl-2-cyclohexen-1-yl]methyl}amino)-2-oxoethyl]cyclopentyl}acetic acid | C30H41N3O5

{1-[2-({[(1S,4S,6S)-6-Isopropyl-4-{[5-(methoxycarbonyl)-1H-benzimidazol-2-yl]methyl}-3-methyl-2-cyclohexen-1-yl]methyl}amino)-2-oxoethyl]cyclopentyl}acetic acid

  • Molecular FormulaC30H41N3O5
  • Average mass523.664 Da
  • Monoisotopic mass523.304626 Da
  • ChemSpider ID29849763
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

{1-[2-({[(1S,4S,6S)-6-Isopropyl-4-{[5-(methoxycarbonyl)-1H-benzimidazol-2-yl]methyl}-3-methyl-2-cyclohexen-1-yl]methyl}amino)-2-oxoethyl]cyclopentyl}acetic acid [ACD/IUPAC Name]
{1-[2-({[(1S,4S,6S)-6-Isopropyl-4-{[5-(methoxycarbonyl)-1H-benzimidazol-2-yl]methyl}-3-methyl-2-cyclohexen-1-yl]methyl}amino)-2-oxoethyl]cyclopentyl}essigsäure [German] [ACD/IUPAC Name]
1H-Benzimidazole-5-carboxylic acid, 2-[[(1S,4S,5S)-4-[[[2-[1-(carboxymethyl)cyclopentyl]acetyl]amino]methyl]-2-methyl-5-(1-methylethyl)-2-cyclohexen-1-yl]methyl]-, 5-methyl ester [ACD/Index Name]
Acide {1-[2-({[(1S,4S,6S)-6-isopropyl-4-{[5-(méthoxycarbonyl)-1H-benzimidazol-2-yl]méthyl}-3-méthyl-2-cyclohexén-1-yl]méthyl}amino)-2-oxoéthyl]cyclopentyl}acétique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 767.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.3±3.0 kJ/mol
Flash Point: 418.2±24.6 °C
Index of Refraction: 1.570
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 594.09
ACD/KOC (pH 5.5): 1804.34
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 12.19
ACD/KOC (pH 7.4): 37.02
Polar Surface Area: 121 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 447.1±3.0 cm3

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