ChemSpider 2D Image | N~2~-{[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide | C25H40N6O4S2

N2-{[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide

  • Molecular FormulaC25H40N6O4S2
  • Average mass552.753 Da
  • Monoisotopic mass552.255249 Da
  • ChemSpider ID31141542

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Carbamic acid, N-[(1S,4S)-1-methyl-4-[[(2S)-3-methyl-2-[[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-1-oxobutyl]amino]pentyl]-, 5-thiazolylmethyl ester [ACD/Index Name]
N2-{[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamid [German] [ACD/IUPAC Name]
N2-{[(2-Isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}-2-hexanyl]-L-valinamide [ACD/IUPAC Name]
N2-{[(2-Isopropyl-1,3-thiazol-4-yl)méthyl](méthyl)carbamoyl}-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylméthoxy)carbonyl]amino}-2-hexanyl]-L-valinamide [French] [ACD/IUPAC 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: 789.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 431.1±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 148.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.72
ACD/KOC (pH 5.5): 672.63
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.81
ACD/KOC (pH 7.4): 673.50
Polar Surface Area: 182 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 462.5±3.0 cm3

Click to predict properties on the Chemicalize site


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