ChemSpider 2D Image | (2R)-1-{[(1R,2R,3S)-2,3-Dimethylcyclohexyl]amino}-1-oxo-2-propanyl 2-{[(2S)-1-{[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino}-1-oxo-2-propanyl]sulfanyl}nicotinate | C28H43N3O4S

(2R)-1-{[(1R,2R,3S)-2,3-Dimethylcyclohexyl]amino}-1-oxo-2-propanyl 2-{[(2S)-1-{[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino}-1-oxo-2-propanyl]sulfanyl}nicotinate

  • Molecular FormulaC28H43N3O4S
  • Average mass517.724 Da
  • Monoisotopic mass517.297424 Da
  • ChemSpider ID62619827

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-1-{[(1R,2R,3S)-2,3-Dimethylcyclohexyl]amino}-1-oxo-2-propanyl 2-{[(2S)-1-{[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino}-1-oxo-2-propanyl]sulfanyl}nicotinate [ACD/IUPAC Name]
(2R)-1-{[(1R,2R,3S)-2,3-Dimethylcyclohexyl]amino}-1-oxo-2-propanyl-2-{[(2S)-1-{[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino}-1-oxo-2-propanyl]sulfanyl}nicotinat [German] [ACD/IUPAC Name]
2-{[(2S)-1-{[(1R,2S,3R)-2,3-Diméthylcyclohexyl]amino}-1-oxo-2-propanyl]sulfanyl}nicotinate de (2R)-1-{[(1R,2R,3S)-2,3-diméthylcyclohexyl]amino}-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[(1S)-2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-methyl-2-oxoethyl]thio]-, (1R)-2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-methyl-2-oxoethyl ester [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: 715.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.554
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 15081.05
ACD/KOC (pH 5.5): 34080.69
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 15081.11
ACD/KOC (pH 7.4): 34080.84
Polar Surface Area: 123 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 449.9±5.0 cm3

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