ChemSpider 2D Image | Methyl [(2S)-1-({(2S,4S,5S)-5-{[(2S)-2-(glycoloylamino)-3,3-dimethylbutanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name) | C39H53N5O7

Methyl [(2S)-1-({(2S,4S,5S)-5-{[(2S)-2-(glycoloylamino)-3,3-dimethylbutanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name)

  • Molecular FormulaC39H53N5O7
  • Average mass703.867 Da
  • Monoisotopic mass703.394470 Da
  • ChemSpider ID9460484

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S)-1-({(2S,4S,5S)-4-Hydroxy-5-({(2S)-2-[(2-hydroxyacétyl)amino]-3,3-diméthylbutanoyl}amino)-6-phényl-1-[4-(2-pyridinyl)phényl]-2-hexanyl}amino)-3,3-diméthyl-1-oxo-2-butanyl]carbamate de méthyle (no n-preferred name) [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[[(1S,3S,4S)-3-hydroxy-4-[[(2S)-2-[(2-hydroxyacetyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-5-phenyl-1-[[4-(2-pyridinyl)phenyl]methyl]pentyl]amino]carbonyl]-2,2-dimethylpropyl] -, methyl ester [ACD/Index Name]
Methyl [(2S)-1-({(2S,4S,5S)-5-{[(2S)-2-(glycoloylamino)-3,3-dimethylbutanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name) [ACD/IUPAC Name]
Methyl-[(2S)-1-({(2S,4S,5S)-5-{[(2S)-2-(glycoloylamino)-3,3-dimethylbutanoyl]amino}-4-hydroxy-6-phenyl-1-[4-(2-pyridinyl)phenyl]-2-hexanyl}amino)-3,3-dimethyl-1-oxo-2-butanyl]carbamat (non-preferred n ame) [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 993.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.7±3.0 kJ/mol
Flash Point: 554.3±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 194.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 699.79
ACD/KOC (pH 5.5): 3641.84
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.87
ACD/KOC (pH 7.4): 4152.23
Polar Surface Area: 179 Å2
Polarizability: 77.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 598.7±3.0 cm3

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