ChemSpider 2D Image | Benzyl [(2S)-4-amino-1-{[(2S,3R)-3-hydroxy-4-{(1S,2R)-2-[(2-methyl-2-propanyl)carbamoyl]cyclohexyl}-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate | C33H46N4O6

Benzyl [(2S)-4-amino-1-{[(2S,3R)-3-hydroxy-4-{(1S,2R)-2-[(2-methyl-2-propanyl)carbamoyl]cyclohexyl}-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID407062

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S)-4-Amino-1-{[(2S,3R)-3-hydroxy-4-{(1S,2R)-2-[(2-méthyl-2-propanyl)carbamoyl]cyclohexyl}-1-phényl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(2S)-4-amino-1-{[(2S,3R)-3-hydroxy-4-{(1S,2R)-2-[(2-methyl-2-propanyl)carbamoyl]cyclohexyl}-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2S)-4-amino-1-{[(2S,3R)-3-hydroxy-4-{(1S,2R)-2-[(2-methyl-2-propanyl)carbamoyl]cyclohexyl}-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-3-amino-1-[[[(1S,2R)-3-[(1S,2R)-2-[[(1,1-dimethylethyl)amino]carbonyl]cyclohexyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester [ACD/Index Name]
{(S)-1-[(1S,2R)-1-Benzyl-3-((1S,2R)-2-tert-butylcarbamoyl-cyclohexyl)-2-hydroxy-propylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid benzyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2114261/
Ro 31-8959 c-HexCONH analog, trans isomer

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

AIDS032543 [DBID]
AIDS-032543 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 900.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 498.2±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 163.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 593.96
ACD/KOC (pH 5.5): 3363.39
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 593.77
ACD/KOC (pH 7.4): 3362.31
Polar Surface Area: 160 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 504.8±3.0 cm3

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