ChemSpider 2D Image | N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(isobutylsulfanyl)-2-butanyl]-L-histidinamide | C34H53N5O5S

N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(isobutylsulfanyl)-2-butanyl]-L-histidinamide

  • Molecular FormulaC34H53N5O5S
  • Average mass643.880 Da
  • Monoisotopic mass643.376770 Da
  • ChemSpider ID34226539

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Histidinamide, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-[(2-methylpropyl)thio]propyl]- [ACD/Index Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(isobutylsulfanyl)-2-butanyl]-L-histidinamid [German] [ACD/IUPAC Name]
N-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-phenylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(isobutylsulfanyl)-2-butanyl]-L-histidinamide [ACD/IUPAC Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-phénylalanyl-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(isobutylsulfanyl)-2-butanyl]-L-histidinamide [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: 916.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 507.9±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 179.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 242.76
ACD/KOC (pH 5.5): 677.00
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5144.73
ACD/KOC (pH 7.4): 14347.51
Polar Surface Area: 171 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 555.2±3.0 cm3

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