ChemSpider 2D Image | Methyl N-[(3S)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2-dimethyl-4-phenylbutanoyl]leucinate | C31H40IN3O5

Methyl N-[(3S)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2-dimethyl-4-phenylbutanoyl]leucinate

  • Molecular FormulaC31H40IN3O5
  • Average mass661.571 Da
  • Monoisotopic mass661.201233 Da
  • ChemSpider ID30658978

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Leucine, N-[(3S)-3-[[[(2S)-1-(4-iodobenzoyl)-2-pyrrolidinyl]carbonyl]amino]-2,2-dimethyl-1-oxo-4-phenylbutyl]-, methyl ester [ACD/Index Name]
Methyl N-[(3S)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2-dimethyl-4-phenylbutanoyl]leucinate [ACD/IUPAC Name]
Methyl-N-[(3S)-3-{[1-(4-iodbenzoyl)-L-prolyl]amino}-2,2-dimethyl-4-phenylbutanoyl]leucinat [German] [ACD/IUPAC Name]
N-[(3S)-3-{[1-(4-Iodobenzoyl)-L-prolyl]amino}-2,2-diméthyl-4-phénylbutanoyl]leucinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 796.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 435.6±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 162.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2160.81
ACD/KOC (pH 5.5): 8482.32
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2160.81
ACD/KOC (pH 7.4): 8482.32
Polar Surface Area: 105 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 488.3±3.0 cm3

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