ChemSpider 2D Image | (2R)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}-3-phenylpropyl (2R)-2-benzyl-6-heptenoate | C40H48N2O5

(2R)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}-3-phenylpropyl (2R)-2-benzyl-6-heptenoate

  • Molecular FormulaC40H48N2O5
  • Average mass636.820 Da
  • Monoisotopic mass636.356323 Da
  • ChemSpider ID5039602

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isochinolinyl]-2-oxoethyl}-4-pentenoyl]amino}-3-phenylpropyl-(2R)-2-benzyl-6-heptenoat [German] [ACD/IUPAC Name]
(2R)-2-{[(2R)-2-{2-[(3S)-3-(Hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4-pentenoyl]amino}-3-phenylpropyl (2R)-2-benzyl-6-heptenoate [ACD/IUPAC Name]
(2R)-2-Benzyl-6-hepténoate de (2R)-2-{[(2R)-2-{2-[(3S)-3-(hydroxyméthyl)-3,4-dihydro-2(1H)-isoquinoléinyl]-2-oxoéthyl}-4-pentenoyl]amino}-3-phénylpropyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-4-penten-1-yl-, (2R)-2-[[(2R)-2-[2-[(3S)-3,4-dihydro-3-(hydroxymethyl)-2(1H)-isoquinolinyl]-2-oxoethyl]-1-oxo-4-penten-1-yl]amino]-3-phenylpropyl ester, (αR)- [ACD/Index Name]
AML1_002000

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

Density: 1.1±0.1 g/cm3
Boiling Point: 830.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.5±3.0 kJ/mol
Flash Point: 456.1±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 185.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 69504.34
ACD/KOC (pH 5.5): 101740.19
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 69504.34
ACD/KOC (pH 7.4): 101740.19
Polar Surface Area: 96 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 563.4±3.0 cm3

Click to predict properties on the Chemicalize site


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