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Search term: JREDQQVRYXJFBZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-Allyl-N-{1-(4-ethynylphenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl}-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide | C31H39N3O4

N-Allyl-N-{1-(4-ethynylphenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl}-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide

  • Molecular FormulaC31H39N3O4
  • Average mass517.659 Da
  • Monoisotopic mass517.294067 Da
  • ChemSpider ID16512495

More details:






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

Carbamic acid, N-[1-[[[1-(4-ethynylphenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl]-2-propen-1-ylamino]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Allyl-N-{1-(4-ethinylphenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl}-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamid [German] [ACD/IUPAC Name]
N-Allyl-N-{1-(4-ethynylphenyl)-2-[(2-methylphenyl)amino]-2-oxoethyl}-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide [ACD/IUPAC Name]
N-Allyl-N-{1-(4-éthynylphényl)-2-[(2-méthylphényl)amino]-2-oxoéthyl}-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 358.7±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 153.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3361.28
ACD/KOC (pH 5.5): 10692.93
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 1900.53
ACD/KOC (pH 7.4): 6045.99
Polar Surface Area: 95 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 490.9±7.0 cm3

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