ChemSpider 2D Image | (2S,2'S)-N,N'-[(2S,5S)-3,3-Difluoro-4,4-dihydroxy-1,6-diphenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide) | C44H56F2N8O6

(2S,2'S)-N,N'-[(2S,5S)-3,3-Difluoro-4,4-dihydroxy-1,6-diphenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide)

  • Molecular FormulaC44H56F2N8O6
  • Average mass830.962 Da
  • Monoisotopic mass830.429077 Da
  • ChemSpider ID392821

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,2'S)-N,N'-[(2S,5S)-3,3-Difluor-4,4-dihydroxy-1,6-diphenyl-2,5-hexandiyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamid) [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2S,5S)-3,3-Difluoro-4,4-dihydroxy-1,6-diphenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide) [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2S,5S)-3,3-Difluoro-4,4-dihydroxy-1,6-diphényl-2,5-hexanediyl]bis(3-méthyl-2-{[méthyl(2-pyridinylméthyl)carbamoyl]amino}butanamide) [French] [ACD/IUPAC Name]
Butanamide, N,N'-[(1S,4S)-2,2-difluoro-3,3-dihydroxy-1,4-bis(phenylmethyl)-1,4-butanediyl]bis[3-methyl-2-[[[methyl(2-pyridinylmethyl)amino]carbonyl]amino]-, (2S,2'S)- [ACD/Index Name]
N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
A-79285 (Difluoroketone Inhibitor)
A85

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1114.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.8±3.0 kJ/mol
Flash Point: 628.0±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 223.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 351.08
ACD/KOC (pH 5.5): 2055.96
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.20
ACD/KOC (pH 7.4): 3075.60
Polar Surface Area: 189 Å2
Polarizability: 88.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 667.5±3.0 cm3

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