ChemSpider 2D Image | (1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)-3-(N-{[(2S)-1-(benzylsulfonyl)-3,3-dimethyl-2-butanyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | C36H55N5O7S

(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)-3-(N-{[(2S)-1-(benzylsulfonyl)-3,3-dimethyl-2-butanyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

  • Molecular FormulaC36H55N5O7S
  • Average mass701.916 Da
  • Monoisotopic mass701.382202 Da
  • ChemSpider ID9882159

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)-3-(N-{[(2S)-1-(benzylsulfonyl)-3,3-dimethyl-2-butanyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)-3-(N-{[(2S)-1-(benzylsulfonyl)-3,3-dimethyl-2-butanyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide [ACD/IUPAC Name]
(1R,2S,5S)-N-(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)-3-(N-{[(2S)-1-(benzylsulfonyl)-3,3-diméthyl-2-butanyl]carbamoyl}-3-méthyl-L-valyl)-6,6-diméthyl-3-azabicyclo[3.1.0]hexane-2-carboxamide [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3-[(2S)-2-[[[[(1S)-2,2-dimethyl-1-[[(phenylmethyl)sulfonyl]methyl]propyl]amino]carbonyl]amino]-3,3-dimethyl-1- oxobutyl]-6,6-dimethyl-, (1R,2S,5S)- [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: 1.561
Molar Refractivity: 187.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 306.93
ACD/KOC (pH 5.5): 2096.77
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.93
ACD/KOC (pH 7.4): 2096.75
Polar Surface Area: 193 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 578.5±3.0 cm3

Click to predict properties on the Chemicalize site


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