ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S,3R)-4-{[(2R,3S)-3-({3-amino-N-[(benzyloxy)carbonyl]-3-oxo-L-alanyl}amino)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate | C36H47N5O8

2-Methyl-2-propanyl [(2S,3R)-4-{[(2R,3S)-3-({3-amino-N-[(benzyloxy)carbonyl]-3-oxo-L-alanyl}amino)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC36H47N5O8
  • Average mass677.787 Da
  • Monoisotopic mass677.342468 Da
  • ChemSpider ID422690

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S,3R)-4-{[(2R,3S)-3-({3-Amino-N-[(benzyloxy)carbonyl]-3-oxo-L-alanyl}amino)-2-hydroxy-4-phénylbutyl]amino}-3-hydroxy-1-phényl-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S,3R)-4-{[(2R,3S)-3-({3-amino-N-[(benzyloxy)carbonyl]-3-oxo-L-alanyl}amino)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,3R)-4-{[(2R,3S)-3-({3-amino-N-[(benzyloxy)carbonyl]-3-oxo-L-alanyl}amino)-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,4S,5R,9R,10S)-1-(aminocarbonyl)-5,9-dihydroxy-14,14-dimethyl-2,12-dioxo-4,10-bis(phenylmethyl)-13-oxa-3,7,11-triazapentadec-1-yl]-, phenylmethyl ester [ACD/Index Name]
[1S-[1R*,2S*(2S*,3R*)]]-N-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-phenylbuty]amino]-2-hydroxy-1-(phenylmethyl)-propyl]-N,N-[(phenylmethoxy)-carbonyl]-L-aspartamide

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

AIDS097249 [DBID]
AIDS-097249 [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: 954.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.6±3.0 kJ/mol
Flash Point: 531.1±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 183.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 11.56
ACD/KOC (pH 7.4): 73.46
Polar Surface Area: 201 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 544.8±3.0 cm3

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