ChemSpider 2D Image | Methyl {(2S)-1-[(2R)-2-carbamoyl-2-(4-{(2S,5S)-5-{4-[(2S)-2-carbamoyl-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]phenyl}-1-[4-(2-methyl-2-propanyl)phenyl]-2-pyrrolidinyl}pheny l)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate (non-preferred name) | C50H67N7O8

Methyl {(2S)-1-[(2R)-2-carbamoyl-2-(4-{(2S,5S)-5-{4-[(2S)-2-carbamoyl-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]phenyl}-1-[4-(2-methyl-2-propanyl)phenyl]-2-pyrrolidinyl}pheny l)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate (non-preferred name)

  • Molecular FormulaC50H67N7O8
  • Average mass894.109 Da
  • Monoisotopic mass893.505127 Da
  • ChemSpider ID128924465

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(2S)-1-[(2R)-2-Carbamoyl-2-(4-{(2S,5S)-5-{4-[(2S)-2-carbamoyl-1-{(2S)-2-[(méthoxycarbonyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]phényl}-1-[4-(2-méthyl-2-propanyl)phényl]-2-pyrrolidinyl}phényl)-1-py rrolidinyl]-3-méthyl-1-oxo-2-butanyl}carbamate de méthyle (non-preferred name) [French] [ACD/IUPAC Name]
Methyl {(2S)-1-[(2R)-2-carbamoyl-2-(4-{(2S,5S)-5-{4-[(2S)-2-carbamoyl-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]phenyl}-1-[4-(2-methyl-2-propanyl)phenyl]-2-pyrrolidinyl}pheny l)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamate (non-preferred name) [ACD/IUPAC Name]
Methyl-{(2S)-1-[(2R)-2-carbamoyl-2-(4-{(2S,5S)-5-{4-[(2S)-2-carbamoyl-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]phenyl}-1-[4-(2-methyl-2-propanyl)phenyl]-2-pyrrolidinyl}pheny l)-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}carbamat (non-preferred name) [German] [ACD/IUPAC Name]
1258226-87-7 [RN]
L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1078.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.6±3.0 kJ/mol
Flash Point: 606.2±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 245.5±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8386.61
ACD/KOC (pH 5.5): 21628.40
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9437.80
ACD/KOC (pH 7.4): 24339.33
Polar Surface Area: 207 Å2
Polarizability: 97.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 735.5±3.0 cm3

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