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 benzylcarbamate | C37H36N6O5S

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 benzylcarbamate

  • Molecular FormulaC37H36N6O5S
  • Average mass676.784 Da
  • Monoisotopic mass676.246765 Da
  • ChemSpider ID28642268
  • 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-benzylcarbamat [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 benzylcarbamate [ACD/IUPAC Name]
Benzylcarbamate 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]
Carbamic acid, N-(phenylmethyl)-, 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]
7TQ

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 190.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 337.74
ACD/KOC (pH 5.5): 1168.24
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3020.91
ACD/KOC (pH 7.4): 10449.22
Polar Surface Area: 138 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 523.0±7.0 cm3

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