ChemSpider 2D Image | Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate | C31H41FN4O7

Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate

  • Molecular FormulaC31H41FN4O7
  • Average mass600.678 Da
  • Monoisotopic mass600.295898 Da
  • ChemSpider ID4883320
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R)-4-{[(2R,5S)-2-(4-Fluorobenzyl)-6-méthyl-5-{[(5-méthyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate d'éthyle [French] [ACD/IUPAC Name]
3-Pyrrolidinepentanoic acid, γ-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-2-oxo-, ethyl ester, (γR,3S)- [ACD/Index Name]
Ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoate [ACD/IUPAC Name]
Ethyl-(4R)-4-{[(2R,5S)-2-(4-fluorbenzyl)-6-methyl-5-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxo-3-pyrrolidinyl]pentanoat [German] [ACD/IUPAC Name]
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
AB3
AG7

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

Density: 1.2±0.1 g/cm3
Boiling Point: 860.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 473.9±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 154.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 274.32
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.89
ACD/KOC (pH 7.4): 274.31
Polar Surface Area: 157 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 499.9±3.0 cm3

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