ChemSpider 2D Image | (3S)-7-Amino-3-({[(2S)-1-{(2R)-2-[(carboxymethyl)amino]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoic acid | C27H44N4O7

(3S)-7-Amino-3-({[(2S)-1-{(2R)-2-[(carboxymethyl)amino]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoic acid

  • Molecular FormulaC27H44N4O7
  • Average mass536.661 Da
  • Monoisotopic mass536.320984 Da
  • ChemSpider ID9039739

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(3S)-7-Amino-3-({[(2S)-1-{(2R)-2-[(carboxymethyl)amino]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoic acid [ACD/IUPAC Name]
(3S)-7-Amino-3-({[(2S)-1-{(2R)-2-[(carboxymethyl)amino]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptansäure [German] [ACD/IUPAC Name]
Acide (3S)-7-amino-3-({[(2S)-1-{(2R)-2-[(carboxyméthyl)amino]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoïque [French] [ACD/IUPAC Name]
7-Amino-3-({1-[2-(carboxymethyl-amino)-3-cyclohexyl-propionyl]-octahydro-indole-2-carbonyl}-amino)-2-oxo-heptanoic acid
CHEMBL139359

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

Density: 1.2±0.1 g/cm3
Boiling Point: 801.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 438.2±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 433.7±3.0 cm3

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