ChemSpider 2D Image | (2r)-5-{[(2s,3r)-4-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorophenyl)-3-Hydroxybutan-2-Yl]amino}-2-Hydroxy-5-Oxopentanoic Acid | C31H42F2N2O5

(2r)-5-{[(2s,3r)-4-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorophenyl)-3-Hydroxybutan-2-Yl]amino}-2-Hydroxy-5-Oxopentanoic Acid

  • Molecular FormulaC31H42F2N2O5
  • Average mass560.672 Da
  • Monoisotopic mass560.306152 Da
  • ChemSpider ID35033577

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-5-{[(2S,3R)-1-(3,5-Difluorophenyl)-3-hydroxy-4-({1-[3-(2-methyl-2-propanyl)phenyl]cyclohexyl}amino)-2-butanyl]amino}-2-hydroxy-5-oxopentanoic acid [ACD/IUPAC Name]
(2R)-5-{[(2S,3R)-1-(3,5-Difluorphenyl)-3-hydroxy-4-({1-[3-(2-methyl-2-propanyl)phenyl]cyclohexyl}amino)-2-butanyl]amino}-2-hydroxy-5-oxopentansäure [German] [ACD/IUPAC Name]
(2r)-5-{[(2s,3r)-4-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorophenyl)-3-Hydroxybutan-2-Yl]amino}-2-Hydroxy-5-Oxopentanoic Acid
Acide (2R)-5-{[(2S,3R)-1-(3,5-difluorophényl)-3-hydroxy-4-({1-[3-(2-méthyl-2-propanyl)phényl]cyclohexyl}amino)-2-butanyl]amino}-2-hydroxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[3-(1,1-dimethylethyl)phenyl]cyclohexyl]amino]-2-hydroxypropyl]amino]-2-hydroxy-5-oxo-, (2R)- [ACD/Index Name]
1BL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.7±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 149.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 39.50
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 37.24
Polar Surface Area: 119 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 451.6±5.0 cm3

Click to predict properties on the Chemicalize site


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