ChemSpider 2D Image | [(2S)-1-{(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}-2-pyrrolidinyl]methyl (2S)-2-benzyl-4-pentenoate | C40H48N2O6

[(2S)-1-{(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}-2-pyrrolidinyl]methyl (2S)-2-benzyl-4-pentenoate

  • Molecular FormulaC40H48N2O6
  • Average mass652.819 Da
  • Monoisotopic mass652.351257 Da
  • ChemSpider ID5039313

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-Benzyl-4-penténoate de [(2S)-1-{(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phényl]-3-hydroxy-2-propanyl}amino)-2-oxoéthyl]-4-pentenoyl}-2-pyrrolidinyl]méthyle [French] [ACD/IUPAC Name]
[(2S)-1-{(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}-2-pyrrolidinyl]methyl (2S)-2-benzyl-4-pentenoate [ACD/IUPAC Name]
[(2S)-1-{(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}-2-pyrrolidinyl]methyl-(2S)-2-benzyl-4-pentenoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-2-propen-1-yl-, [(2S)-1-[(2R)-2-[2-[[(1S)-2-hydroxy-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]amino]-2-oxoethyl]-1-oxo-4-penten-1-yl]-2-pyrrolidinyl]methyl ester, (αS)- [ACD/Index Name]
AML1_001705

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

Density: 1.1±0.1 g/cm3
Boiling Point: 833.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 457.7±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 187.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30434.86
ACD/KOC (pH 5.5): 56335.42
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30434.86
ACD/KOC (pH 7.4): 56335.42
Polar Surface Area: 105 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 567.5±3.0 cm3

Click to predict properties on the Chemicalize site


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