ChemSpider 2D Image | (2R)-3-(Benzyloxy)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-oxopropyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate | C46H51N3O10

(2R)-3-(Benzyloxy)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-oxopropyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate

  • Molecular FormulaC46H51N3O10
  • Average mass805.911 Da
  • Monoisotopic mass805.357422 Da
  • ChemSpider ID5038901

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-{[(Benzyloxy)carbonyl]amino}-4-penténoate de (2R)-3-(benzyloxy)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phényl]-3-hydroxy-2-propanyl}amino)-2-oxoéthyl]-4-pentenoyl}amino)-3-oxopropyle [French] [ACD/IUPAC Name]
(2R)-3-(Benzyloxy)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-oxopropyl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoate [ACD/IUPAC Name]
(2R)-3-(Benzyloxy)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-oxopropyl-(2R)-2-{[(benzyloxy)carbonyl]amino}-4-pentenoat [German] [ACD/IUPAC Name]
4-Pentenoic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2R)-2-[[(2R)-2-[2-[[(1S)-2-hydroxy-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]amino]-2-oxoethyl]-1-oxo-4-penten-1-yl]amino]-3-oxo-3-(phenylmethoxy )propyl ester, (2R)- [ACD/Index Name]
AML1_001194

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

Density: 1.2±0.1 g/cm3
Boiling Point: 961.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.7±3.0 kJ/mol
Flash Point: 535.4±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 221.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76688.27
ACD/KOC (pH 5.5): 109161.20
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76655.60
ACD/KOC (pH 7.4): 109114.70
Polar Surface Area: 179 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 662.3±3.0 cm3

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