ChemSpider 2D Image | 3-[(4-{[(1H-Benzimidazol-2-ylmethyl)(cyclohexylcarbamothioyl)amino]methyl}benzoyl)amino]-N-[(benzyloxy)carbonyl]-L-alanine | C34H38N6O5S

3-[(4-{[(1H-Benzimidazol-2-ylmethyl)(cyclohexylcarbamothioyl)amino]methyl}benzoyl)amino]-N-[(benzyloxy)carbonyl]-L-alanine

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID8114941

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(4-{[(1H-Benzimidazol-2-ylmethyl)(cyclohexylcarbamothioyl)amino]methyl}benzoyl)amino]-N-[(benzyloxy)carbonyl]-L-alanin [German] [ACD/IUPAC Name]
3-[(4-{[(1H-Benzimidazol-2-ylmethyl)(cyclohexylcarbamothioyl)amino]methyl}benzoyl)amino]-N-[(benzyloxy)carbonyl]-L-alanine [ACD/IUPAC Name]
3-[(4-{[(1H-Benzimidazol-2-ylméthyl)(cyclohexylcarbamothioyl)amino]méthyl}benzoyl)amino]-N-[(benzyloxy)carbonyl]-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[[4-[[(1H-benzimidazol-2-ylmethyl)[(cyclohexylamino)thioxomethyl]amino]methyl]benzoyl]amino]-N-[(phenylmethoxy)carbonyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 178.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 7.22
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.73
Polar Surface Area: 181 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 467.4±5.0 cm3

Click to predict properties on the Chemicalize site


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