ChemSpider 2D Image | Nalpha-(tert-butoxycarbonyl)-N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-L-histidinamide | C36H42N4O6

Nα-(tert-butoxycarbonyl)-N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-L-histidinamide

  • Molecular FormulaC36H42N4O6
  • Average mass626.742 Da
  • Monoisotopic mass626.310425 Da
  • ChemSpider ID23202838

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

Carbamic acid, N-[(1S)-2-[[3-[cyclopropyl[4-hydroxy-2-oxo-6-[1-(phenylmethyl)propyl]-2H-pyran-3-yl]methyl]phenyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-(3-{Cyclopropyl[4-hydroxy-2-oxo-6-(1-phenyl-2-butanyl)-2H-pyran-3-yl]methyl}phenyl)-Nα-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinamid [German] [ACD/IUPAC Name]
N-(3-{Cyclopropyl[4-hydroxy-2-oxo-6-(1-phenyl-2-butanyl)-2H-pyran-3-yl]methyl}phenyl)-Nα-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-histidinamide [ACD/IUPAC Name]
N-(3-{Cyclopropyl[4-hydroxy-2-oxo-6-(1-phényl-2-butanyl)-2H-pyran-3-yl]méthyl}phényl)-Nα-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-histidinamide [French] [ACD/IUPAC Name]
Nα-(tert-butoxycarbonyl)-N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)-2H-pyran-3-yl]methyl}phenyl)-L-histidinamide
[(S)-1-(3-{[6-(1-Benzyl-propyl)-4-hydroxy-2-oxo-2H-pyran-3-yl]-cyclopropyl-methyl}-phenylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid tert-butyl ester
Carboxamide-Containing 4-Hydroxy-2-pyrone analogue XXIV

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 486.7±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 173.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 36.19
ACD/KOC (pH 5.5): 137.27
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 14.75
ACD/KOC (pH 7.4): 55.95
Polar Surface Area: 143 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 482.8±3.0 cm3

Click to predict properties on the Chemicalize site


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