ChemSpider 2D Image | Ethyl (4R)-4-({(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl)amino]-4-oxoheptanoyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate | C32H54N4O9

Ethyl (4R)-4-({(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl)amino]-4-oxoheptanoyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate

  • Molecular FormulaC32H54N4O9
  • Average mass638.793 Da
  • Monoisotopic mass638.389099 Da
  • ChemSpider ID26326499
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4R)-4-({(2R,5S)-6-Méthyl-2-(3-méthyl-2-butén-1-yl)-5-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-séryl)amino]-4-oxoheptanoyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate d'éthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinepentanoic acid, γ-[[(2R,5S)-5-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-1-oxopropyl]amino]-6-methyl-2-(3-methyl-2-buten-1-yl)-1,4-dioxoheptyl]amino]-2-oxo-, ethyl ester , (γR,3S)- [ACD/Index Name]
Ethyl (4R)-4-({(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl)amino]-4-oxoheptanoyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate [ACD/IUPAC Name]
Ethyl-(4R)-4-({(2R,5S)-6-methyl-2-(3-methyl-2-buten-1-yl)-5-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-seryl)amino]-4-oxoheptanoyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoat [German] [ACD/IUPAC Name]
CYV
Ethyl (4r)-4-{[(2r,5s)-5-{[n-(Tert-Butoxycarbonyl)-L-Seryl]amino}-6-Methyl-2-(3-Methylbut-2-En-1-Yl)-4-Oxoheptanoyl]amino}-5-[(3r)-2-Oxopyrrolidin-3-Yl]pentanoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 877.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.8±6.0 kJ/mol
Flash Point: 484.2±34.3 °C
Index of Refraction: 1.503
Molar Refractivity: 167.3±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.87
ACD/KOC (pH 5.5): 451.05
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.86
ACD/KOC (pH 7.4): 450.89
Polar Surface Area: 189 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 565.6±3.0 cm3

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