ChemSpider 2D Image | Benzyl [(2S)-4-amino-1-{[(2S,3R)-4-{(cyclohexylmethyl)[(2-methyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate | C34H49N5O6

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

  • Molecular FormulaC34H49N5O6
  • Average mass623.783 Da
  • Monoisotopic mass623.368286 Da
  • ChemSpider ID400042

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S)-4-Amino-1-{[(2S,3R)-4-{(cyclohexylméthyl)[(2-méthyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phényl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
benzyl [(2S)-4-amino-1-({(2S,3R)-4-[(tert-butylcarbamoyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}amino)-1,4-dioxobutan-2-yl]carbamate (non-preferred name)
Benzyl [(2S)-4-amino-1-{[(2S,3R)-4-{(cyclohexylmethyl)[(2-methyl-2-propanyl)carbamoyl]amino}-3-hydroxy-1-phenyl-2-butanyl]amino}-1,4-dioxo-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2S)-4-amino-1-{[(2S,3R)-4-{(cyclohexylmethyl)[(2-methyl-2-propanyl)carbamoyl]amino}-3-hydroxy-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-[(cyclohexylmethyl)[[(1,1-dimethylethyl)amino]carbonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-3-oxopropyl]-, phenylmethyl ester [ACD/Index Name]
{1-[1-Benzyl-3-(1,3-dimethyl-ureido)-2-hydroxy-propylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid benzyl ester
benzyl N-[(1S)-1-{[(2S,3R)-4-[(tert-butylcarbamoyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}-2-carbamoylethyl]carbamate
N-tert-Butyl-N'-(cyclohexylmethyl)-N'-[[2(R)-hydroxy-4-phenyl-3(S)-[4-amino-1,4-dioxo-2(S)-[(benzyloxycarbonyl)amino]butyamino]butyl]urea

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

AIDS004523 [DBID]
AIDS-004523 [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: 926.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.2±3.0 kJ/mol
Flash Point: 514.2±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 172.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1744.82
ACD/KOC (pH 5.5): 7273.83
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1744.25
ACD/KOC (pH 7.4): 7271.48
Polar Surface Area: 163 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 527.4±3.0 cm3

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