ChemSpider 2D Image | Ethyl (2E,4S)-4-{[N-({(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidinyl}carbonyl)-L-phenylalanyl]amino}-5-methyl-2-hexenoate | C33H43N3O6

Ethyl (2E,4S)-4-{[N-({(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidinyl}carbonyl)-L-phenylalanyl]amino}-5-methyl-2-hexenoate

  • Molecular FormulaC33H43N3O6
  • Average mass577.711 Da
  • Monoisotopic mass577.315186 Da
  • ChemSpider ID8252424

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,4S)-4-{[N-({(2S)-1-[2-(3-Méthoxyphényl)-2-oxoéthyl]-2-pipéridinyl}carbonyl)-L-phénylalanyl]amino}-5-méthyl-2-hexénoate d'éthyle [French] [ACD/IUPAC Name]
2-Hexenoic acid, 4-[[(2S)-2-[[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidinyl]carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-5-methyl-, ethyl ester, (2E,4S)- [ACD/Index Name]
Ethyl (2E,4S)-4-{[N-({(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidinyl}carbonyl)-L-phenylalanyl]amino}-5-methyl-2-hexenoate [ACD/IUPAC Name]
ethyl (2E,4S)-4-{[N-({(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-2-yl}carbonyl)-L-phenylalanyl]amino}-5-methylhex-2-enoate
Ethyl-(2E,4S)-4-{[N-({(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]-2-piperidinyl}carbonyl)-L-phenylalanyl]amino}-5-methyl-2-hexenoat [German] [ACD/IUPAC Name]
4-[2-({1-[2-(3-Methoxy-phenyl)-2-oxo-ethyl]-piperidine-2-carbonyl}-amino)-3-phenyl-propionylamino]-5-methyl-hex-2-enoic acid ethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL422996/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 795.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 434.9±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 161.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1558.87
ACD/KOC (pH 5.5): 5893.47
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2448.65
ACD/KOC (pH 7.4): 9257.36
Polar Surface Area: 114 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 505.0±3.0 cm3

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