ChemSpider 2D Image | 4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate | C36H42N6O5S

4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate

  • Molecular FormulaC36H42N6O5S
  • Average mass670.821 Da
  • Monoisotopic mass670.293762 Da
  • ChemSpider ID28644286

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-({(3R)-7-Cyan-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl-hexylcarbamat [German] [ACD/IUPAC Name]
4-({(3R)-7-Cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate [ACD/IUPAC Name]
Carbamic acid, N-hexyl-, 4-[[(3R)-7-cyano-2,3,4,5-tetrahydro-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-1,4-benzodiazepin-3-yl]methyl]phenyl ester [ACD/Index Name]
Hexylcarbamate de 4-({(3R)-7-cyano-4-[(4-méthoxyphényl)sulfonyl]-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-2,3,4,5-tétrahydro-1H-1,4-benzodiazépin-3-yl}méthyl)phényle [French] [ACD/IUPAC Name]
7TM

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: 1.623
Molar Refractivity: 188.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 1994.92
ACD/KOC (pH 5.5): 4165.32
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 17843.60
ACD/KOC (pH 7.4): 37256.80
Polar Surface Area: 138 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 534.7±7.0 cm3

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