ChemSpider 2D Image | (2S)-2-Benzyl-N-[(2R)-3-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-hexen-2-yl]amino}-2-methyl-3-oxopropyl]-3-{[2-(dimethylamino)ethyl]sulfonyl}propanamide | C30H49N3O6S

(2S)-2-Benzyl-N-[(2R)-3-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-hexen-2-yl]amino}-2-methyl-3-oxopropyl]-3-{[2-(dimethylamino)ethyl]sulfonyl}propanamide

  • Molecular FormulaC30H49N3O6S
  • Average mass579.792 Da
  • Monoisotopic mass579.334229 Da
  • ChemSpider ID8113803

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-Benzyl-N-[(2R)-3-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-hexen-2-yl]amino}-2-methyl-3-oxopropyl]-3-{[2-(dimethylamino)ethyl]sulfonyl}propanamid [German] [ACD/IUPAC Name]
(2S)-2-Benzyl-N-[(2R)-3-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-hexen-2-yl]amino}-2-methyl-3-oxopropyl]-3-{[2-(dimethylamino)ethyl]sulfonyl}propanamide [ACD/IUPAC Name]
(2S)-2-Benzyl-N-[(2R)-3-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-hexén-2-yl]amino}-2-méthyl-3-oxopropyl]-3-{[2-(diméthylamino)éthyl]sulfonyl}propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, N-[(2R)-3-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-4-penten-1-yl]amino]-2-methyl-3-oxopropyl]-α-[[[2-(dimethylamino)ethyl]sulfonyl]methyl]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 847.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 466.1±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 2.91
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 6.73
ACD/KOC (pH 7.4): 87.43
Polar Surface Area: 144 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 501.0±3.0 cm3

Click to predict properties on the Chemicalize site


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