ChemSpider 2D Image | N-[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-Amino-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]-N-methyl-D-alloisoleucine | C39H67N5O6

N-[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-Amino-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]-N-methyl-D-alloisoleucine

  • Molecular FormulaC39H67N5O6
  • Average mass701.979 Da
  • Monoisotopic mass701.509155 Da
  • ChemSpider ID10026494

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

D-Alloisoleucine, N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-N-methyl- [ACD/Index Name]
N-[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-Amino-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]-N-methyl-D-alloisoleucin [German] [ACD/IUPAC Name]
N-[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-Amino-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]amino}-2-cyclohexylacetyl]-N-methyl-D-alloisoleucine [ACD/IUPAC Name]
N-[(2R)-2-{[(2R)-2-{[(2R)-2-{[(2R)-2-Amino-2-cyclohexylacétyl]amino}-2-cyclohexylacétyl]amino}-2-cyclohexylacétyl]amino}-2-cyclohexylacétyl]-N-méthyl-D-alloisoleucine [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: 930.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.8±6.0 kJ/mol
Flash Point: 516.8±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 193.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 133.70
ACD/KOC (pH 5.5): 225.36
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 104.32
ACD/KOC (pH 7.4): 175.83
Polar Surface Area: 171 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 619.4±3.0 cm3

Click to predict properties on the Chemicalize site


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