ChemSpider 2D Image | N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-Dihydroxy-2,6-dimethyl-4-heptanyl]amino}-4-[(R)-methylsulfinyl]-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]hexanamide | C25H49N3O6S

N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-Dihydroxy-2,6-dimethyl-4-heptanyl]amino}-4-[(R)-methylsulfinyl]-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]hexanamide

  • Molecular FormulaC25H49N3O6S
  • Average mass519.738 Da
  • Monoisotopic mass519.334229 Da
  • ChemSpider ID35034191

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Hexanamide, N-[(1S)-1-[[[(1S)-1-[[[(1S,2S,3R)-2,4-dihydroxy-3-methyl-1-(2-methylpropyl)butyl]amino]carbonyl]-3-[(R)-(1R)-methylsulfinyl]propyl]amino]carbonyl]-2-methylpropyl]- [ACD/Index Name]
N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-Dihydroxy-2,6-dimethyl-4-heptanyl]amino}-4-[(R)-methylsulfinyl]-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]hexanamid [German] [ACD/IUPAC Name]
N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-Dihydroxy-2,6-dimethyl-4-heptanyl]amino}-4-[(R)-methylsulfinyl]-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]hexanamide [ACD/IUPAC Name]
N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-Dihydroxy-2,6-diméthyl-4-heptanyl]amino}-4-[(R)-méthylsulfinyl]-1-oxo-2-butanyl}amino)-3-méthyl-1-oxo-2-butanyl]hexanamide [French] [ACD/IUPAC Name]
N-[(2s)-1-({(2s)-1-{[(2r,3s,4s)-1,3-Dihydroxy-2,6-Dimethylheptan-4-Yl]amino}-4-[(R)-Methylsulfinyl]-1-Oxobutan-2-Yl}amino)-3-Methyl-1-Oxobutan-2-Yl]hexanamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 843.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.4±6.0 kJ/mol
Flash Point: 464.1±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.65
ACD/KOC (pH 5.5): 237.74
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.65
ACD/KOC (pH 7.4): 237.74
Polar Surface Area: 164 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 466.2±3.0 cm3

Click to predict properties on the Chemicalize site


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