ChemSpider 2D Image | (2R)-2-Benzyl-N~1~-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-3-ethyl-1-oxo-4-pentyn-2-yl]-N~4~-methyl-N~4~-{2-[methyl(2,2,2-trifluoroethyl)amino]ethyl}succinamide | C37H53F3N4O5

(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-3-ethyl-1-oxo-4-pentyn-2-yl]-N4-methyl-N4-{2-[methyl(2,2,2-trifluoroethyl)amino]ethyl}succinamide

  • Molecular FormulaC37H53F3N4O5
  • Average mass690.836 Da
  • Monoisotopic mass690.396790 Da
  • ChemSpider ID8304987

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptin-2-yl]amino}-3-ethyl-1-oxo-4-pentin-2-yl]-N4-methyl-N4-{2-[methyl(2,2,2-trifluorethyl)amino]ethyl}succinamid [German] [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-3-ethyl-1-oxo-4-pentyn-2-yl]-N4-methyl-N4-{2-[methyl(2,2,2-trifluoroethyl)amino]ethyl}succinamide [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-3-éthyl-1-oxo-4-pentyn-2-yl]-N4-méthyl-N4-{2-[méthyl(2,2,2-trifluoroéthyl)amino]éthyl}succinamide [French] [ACD/IUPAC Name]
Butanediamide, N1-[(1S)-1-[[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-hexyn-1-yl]amino]carbonyl]-2-ethyl-3-butyn-1-yl]-N4-methyl-N4-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(phenylm ethyl)-, (2R)- [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: 878.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.8±3.0 kJ/mol
Flash Point: 485.1±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 181.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 335.97
ACD/KOC (pH 5.5): 1557.94
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1164.45
ACD/KOC (pH 7.4): 5399.78
Polar Surface Area: 122 Å2
Polarizability: 72.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 589.1±3.0 cm3

Click to predict properties on the Chemicalize site


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