ChemSpider 2D Image | (2R)-2-Benzyl-N~1~-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N~4~-[2-(isopropylamino)ethyl]-N~4~-methylsuccinamide | C36H53N5O5S

(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-[2-(isopropylamino)ethyl]-N4-methylsuccinamide

  • Molecular FormulaC36H53N5O5S
  • Average mass667.901 Da
  • Monoisotopic mass667.376770 Da
  • ChemSpider ID8298036

  • defined stereocentres - 5 of 5 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}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-[2-(isopropylamino)ethyl]-N4-methylsuccinamid [German] [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-[2-(isopropylamino)ethyl]-N4-methylsuccinamide [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-heptyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-[2-(isopropylamino)éthyl]-N4-méthylsuccinamide [French] [ACD/IUPAC Name]
Butanediamide, N1-[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-hexyn-1-yl]amino]-2-oxo-1-(4-thiazolylmethyl)ethyl]-N4-methyl-N4-[2-[(1-methylethyl)amino]ethyl]-2-(phenylmethyl)-, (2
 R)- [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: 909.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 503.9±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 185.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 10.27
Polar Surface Area: 172 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 567.9±3.0 cm3

Click to predict properties on the Chemicalize site


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