ChemSpider 2D Image | 6-{[(3S,4S)-4-{[(2S)-2-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl](methyl)amino}-4-methylpentanoyl]amino}-5-cyclohexyl-3-hydroxypentanoyl]amino}-N-(3-methylbutyl)hexanamide | C39H67N5O6

6-{[(3S,4S)-4-{[(2S)-2-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl](methyl)amino}-4-methylpentanoyl]amino}-5-cyclohexyl-3-hydroxypentanoyl]amino}-N-(3-methylbutyl)hexanamide

  • Molecular FormulaC39H67N5O6
  • Average mass701.979 Da
  • Monoisotopic mass701.509155 Da
  • ChemSpider ID9717032

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-{[(3S,4S)-4-{[(2S)-2-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl](methyl)amino}-4-methylpentanoyl]amino}-5-cyclohexyl-3-hydroxypentanoyl]amino}-N-(3-methylbutyl)hexanamid [German] [ACD/IUPAC Name]
6-{[(3S,4S)-4-{[(2S)-2-{[(2S)-2-Amino-3-(4-methoxyphenyl)propanoyl](methyl)amino}-4-methylpentanoyl]amino}-5-cyclohexyl-3-hydroxypentanoyl]amino}-N-(3-methylbutyl)hexanamide [ACD/IUPAC Name]
6-{[(3S,4S)-4-{[(2S)-2-{[(2S)-2-Amino-3-(4-méthoxyphényl)propanoyl](méthyl)amino}-4-méthylpentanoyl]amino}-5-cyclohexyl-3-hydroxypentanoyl]amino}-N-(3-méthylbutyl)hexanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 926.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.2±3.0 kJ/mol
Flash Point: 514.1±34.3 °C
Index of Refraction: 1.523
Molar Refractivity: 198.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 15.40
ACD/KOC (pH 5.5): 77.11
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 516.35
ACD/KOC (pH 7.4): 2586.47
Polar Surface Area: 163 Å2
Polarizability: 78.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 650.5±3.0 cm3

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