ChemSpider 2D Image | (2S,4R)-2-Butyl-6-[4'-(dimethylcarbamoyl)-4-biphenylyl]-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid | C33H47N3O5

(2S,4R)-2-Butyl-6-[4'-(dimethylcarbamoyl)-4-biphenylyl]-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid

  • Molecular FormulaC33H47N3O5
  • Average mass565.743 Da
  • Monoisotopic mass565.351563 Da
  • ChemSpider ID8706399

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4R)-2-Butyl-6-[4'-(dimethylcarbamoyl)-4-biphenylyl]-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid [ACD/IUPAC Name]
(2S,4R)-2-Butyl-6-[4'-(dimethylcarbamoyl)-4-biphenylyl]-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexansäure [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-hexanoic acid, α-butyl-4'-[(dimethylamino)carbonyl]-γ-[[[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]amino]carbonyl]-, (αS,γR)- [ACD/Index Name]
Acide (2S,4R)-2-butyl-6-[4'-(diméthylcarbamoyl)-4-biphénylyl]-4-{[(2S)-3,3-diméthyl-1-(méthylamino)-1-oxo-2-butanyl]carbamoyl}hexanoïque [French] [ACD/IUPAC Name]
(2S,4R)-2-Butyl-6-(4'-dimethylcarbamoyl-biphenyl-4-yl)-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexanoic acid
(2S,4R)-2-butyl-6-[4'-(dimethylcarbamoyl)biphenyl-4-yl]-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl}hexanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 820.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 450.3±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 161.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 265.30
ACD/KOC (pH 5.5): 994.69
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 4.17
ACD/KOC (pH 7.4): 15.63
Polar Surface Area: 116 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 514.6±3.0 cm3

Click to predict properties on the Chemicalize site


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