ChemSpider 2D Image | Ethyl (2E,4S)-2,5-dimethyl-4-(methyl{3-methyl-N-[(2R)-3-methyl-2-(methylamino)-3-(3-thienyl)butanoyl]-L-valyl}amino)-2-hexenoate | C27H45N3O4S

Ethyl (2E,4S)-2,5-dimethyl-4-(methyl{3-methyl-N-[(2R)-3-methyl-2-(methylamino)-3-(3-thienyl)butanoyl]-L-valyl}amino)-2-hexenoate

  • Molecular FormulaC27H45N3O4S
  • Average mass507.729 Da
  • Monoisotopic mass507.313080 Da
  • ChemSpider ID8544424

  • 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)-2,5-Diméthyl-4-(méthyl{3-méthyl-N-[(2R)-3-méthyl-2-(méthylamino)-3-(3-thiényl)butanoyl]-L-valyl}amino)-2-hexénoate d'éthyle [French] [ACD/IUPAC Name]
2-Hexenoic acid, 4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-1-oxo-3-(3-thienyl)butyl]amino]-1-oxobutyl]methylamino]-2,5-dimethyl-, ethyl ester, (2E,4S)- [ACD/Index Name]
Ethyl (2E,4S)-2,5-dimethyl-4-(methyl{3-methyl-N-[(2R)-3-methyl-2-(methylamino)-3-(3-thienyl)butanoyl]-L-valyl}amino)-2-hexenoate [ACD/IUPAC Name]
Ethyl-(2E,4S)-2,5-dimethyl-4-(methyl{3-methyl-N-[(2R)-3-methyl-2-(methylamino)-3-(3-thienyl)butanoyl]-L-valyl}amino)-2-hexenoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 642.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.1±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 143.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 28.36
ACD/KOC (pH 5.5): 102.85
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1209.13
ACD/KOC (pH 7.4): 4384.99
Polar Surface Area: 116 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 476.8±3.0 cm3

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