ChemSpider 2D Image | Benzyl N-{[(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-dimethyl-1-oxo-2-butanyl]carbamoyl}-2-methylalaninate | C33H47N5O7

Benzyl N-{[(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-dimethyl-1-oxo-2-butanyl]carbamoyl}-2-methylalaninate

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID24711814

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

Alanine, N-[[[(1S)-1-[[(1R,2S,5S)-2-[[[3-amino-1-(cyclopropylmethyl)-2,3-dioxopropyl]amino]carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl]-2,2-dimethylpropyl]amino]carbonyl]-2-methyl-, ph enylmethyl ester [ACD/Index Name]
Benzyl N-{[(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-dimethyl-1-oxo-2-butanyl]carbamoyl}-2-methylalaninate [ACD/IUPAC Name]
Benzyl-N-{[(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-dimethyl-1-oxo-2-butanyl]carbamoyl}-2-methylalaninat [German] [ACD/IUPAC Name]
N-{[(2S)-1-{(1R,2S,5S)-2-[(4-Amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-diméthyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-diméthyl-1-oxo-2-butanyl]carbamoyl}-2-méthylalaninate de benzyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503248/

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: 165.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.23
ACD/KOC (pH 5.5): 1544.41
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.22
ACD/KOC (pH 7.4): 1544.33
Polar Surface Area: 177 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 509.8±3.0 cm3

Click to predict properties on the Chemicalize site


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