ChemSpider 2D Image | tert-butyl [(1S)-2-{(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoethyl]carbamate | C29H46N4O7

tert-butyl [(1S)-2-{(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoethyl]carbamate

  • Molecular FormulaC29H46N4O7
  • Average mass562.698 Da
  • Monoisotopic mass562.336670 Da
  • ChemSpider ID23282962

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

[(1S)-2-{(1R,2S,5R)-2-[(4-Amino-1-cyclobutyl-3,4-dioxo-2-butanyl)carbamoyl]-7,7-diméthyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoéthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(1S)-2-{(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxo-2-butanyl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(1S)-2-{(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxo-2-butanyl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[(1R,2S,5R)-2-[[[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino]carbonyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl]-, 1,1-dimethylethyl est er [ACD/Index Name]
carbamic acid, N-[(1S)-2-[(1R,2S,5R)-2-[[[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]amino]carbonyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl]-1-cyclohexyl-2-oxoethyl]-, 1,1-dimethylethyl ester
tert-butyl [(1S)-2-{(1R,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-7,7-dimethyl-6-oxa-3-azabicyclo[3.2.0]hept-3-yl}-1-cyclohexyl-2-oxoethyl]carbamate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL439014/
tert-butyl (S)-2-((1R,2S,5R)-2-((4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl)-7,7-dimethyl-6-oxa-3-aza-bicyclo[3.2.0]heptan-3-yl)-1-cyclohexyl-2-oxoethylcarbamate

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: 145.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.27
ACD/KOC (pH 5.5): 1246.36
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.26
ACD/KOC (pH 7.4): 1246.28
Polar Surface Area: 157 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 467.3±3.0 cm3

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