ChemSpider 2D Image | {(1R)-2-Cyclobutyl-1-[({(1R,2S,5S)-3-[N-({(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]-2-butanyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl}carbonyl)amino]ethyl}boronic acid | C29H54BN5O7S

{(1R)-2-Cyclobutyl-1-[({(1R,2S,5S)-3-[N-({(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]-2-butanyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl}carbonyl)amino]ethyl}boronic acid

  • Molecular FormulaC29H54BN5O7S
  • Average mass627.644 Da
  • Monoisotopic mass627.383728 Da
  • ChemSpider ID24687834

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
{(1R)-2-Cyclobutyl-1-[({(1R,2S,5S)-3-[N-({(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]-2-butanyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl}carbonyl)amino]ethyl}boronic acid [ACD/IUPAC Name]
{(1R)-2-Cyclobutyl-1-[({(1R,2S,5S)-3-[N-({(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]-2-butanyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl}carbonyl)amino]ethyl}borsäur e [German] [ACD/IUPAC Name]
Acide {(1R)-2-cyclobutyl-1-[({(1R,2S,5S)-3-[N-({(2S)-3,3-diméthyl-1-[méthyl(méthylsulfonyl)amino]-2-butanyl}carbamoyl)-3-méthyl-L-valyl]-6,6-diméthyl-3-azabicyclo[3.1.0]hex-2-yl}carbonyl)amino]éthyl}b oronique [French] [ACD/IUPAC Name]
Boronic acid, B-[(1R)-2-cyclobutyl-1-[[[(1R,2S,5S)-3-[(2S)-2-[[[[(1S)-2,2-dimethyl-1-[[methyl(methylsulfonyl)amino]methyl]propyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-dimethyl-3-azabicycl o[3.1.0]hex-2-yl]carbonyl]amino]ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.536
Molar Refractivity: 164.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 423.23
ACD/KOC (pH 5.5): 2638.89
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 421.16
ACD/KOC (pH 7.4): 2626.01
Polar Surface Area: 177 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 527.6±3.0 cm3

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