ChemSpider 2D Image | (2E)-3-{4-[({1-[({1-[(1R,2R)-2-Methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid | C35H39N5O4

(2E)-3-{4-[({1-[({1-[(1R,2R)-2-Methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid

  • Molecular FormulaC35H39N5O4
  • Average mass593.715 Da
  • Monoisotopic mass593.300232 Da
  • ChemSpider ID4980839

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-{4-[({1-[({1-[(1R,2R)-2-Methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{4-[({1-[({1-[(1R,2R)-2-Methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-[[[1-[[[1-[(1R,2R)-2-methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl]carbonyl]amino]cyclopentyl]carbonyl]amino]phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{4-[({1-[({1-[(1R,2R)-2-méthylcyclohexyl]-2-(1-méthyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phényl}acrylique [French] [ACD/IUPAC Name]
(2E)-3-[4-({[1-({[1-[(1R,2R)-2-Methylcyclohexyl]-2-(1-methyl-1H-pyrrol-2-yl)-1H-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid

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

AIDS221456 [DBID]
AIDS-221456 [DBID]

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: 1.671
Molar Refractivity: 169.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 435.81
ACD/KOC (pH 5.5): 1678.31
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 33.00
Polar Surface Area: 118 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 452.3±7.0 cm3

Click to predict properties on the Chemicalize site


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