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

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

  • Molecular FormulaC40H48N2O6
  • Average mass652.819 Da
  • Monoisotopic mass652.351257 Da
  • ChemSpider ID5038554

  • 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)-3-[4-(benzyloxy)phényl]-2-{[(2R)-2-{2-[(2S)-2-(hydroxyméthyl)-1-pyrrolidinyl]-2-oxoéthyl}-4-pentenoyl]amino}propyle [French] [ACD/IUPAC Name]
(2S)-3-[4-(Benzyloxy)phenyl]-2-{[(2R)-2-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl (2S)-2-benzyl-4-pentenoate [ACD/IUPAC Name]
(2S)-3-[4-(Benzyloxy)phenyl]-2-{[(2R)-2-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-pentenoyl]amino}propyl-(2S)-2-benzyl-4-pentenoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-2-propen-1-yl-, (2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl]-1-oxo-4-penten-1-yl]amino]-3-[4-(phenylmethoxy)phenyl]propyl ester, (αS)- [ACD/Index Name]
AML1_000825

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

Density: 1.1±0.1 g/cm3
Boiling Point: 835.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 459.1±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: 6.66
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29444.17
ACD/KOC (pH 5.5): 55016.66
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29444.17
ACD/KOC (pH 7.4): 55016.66
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


Advertisement