ChemSpider 2D Image | Benzyl (1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]c arbonyl}amino)propanoyl]amino}methyl)cyclohexanecarboxylate | C45H70N6O9

Benzyl (1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]c arbonyl}amino)propanoyl]amino}methyl)cyclohexanecarboxylate

  • Molecular FormulaC45H70N6O9
  • Average mass839.072 Da
  • Monoisotopic mass838.520447 Da
  • ChemSpider ID30651896

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)propanoyl]amino}méthyl)cyclohexyl]carbonyl}amino)propanoyl]amino}méthyl)cyclohexyl]carbonyl }amino)propanoyl]amino}méthyl)cyclohexanecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl (1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]c arbonyl}amino)propanoyl]amino}methyl)cyclohexanecarboxylate [ACD/IUPAC Name]
Benzyl-(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(1S,2R)-2-({[(2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]carbonyl}amino)propanoyl]amino}methyl)cyclohexyl]c arbonyl}amino)propanoyl]amino}methyl)cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[[(2S)-2-[[[(1S,2R)-2-[[[(2S)-2-[[[(1S,2R)-2-[[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopropyl]amino]methyl]cyclohexyl]carbonyl]amino]-1-oxopropyl]amino]methyl ]cyclohexyl]carbonyl]amino]-1-oxopropyl]amino]methyl]-, phenylmethyl ester, (1S,2R)- [ACD/Index 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: 1068.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.0±3.0 kJ/mol
Flash Point: 600.1±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 225.7±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2101.86
ACD/KOC (pH 5.5): 8310.71
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2101.67
ACD/KOC (pH 7.4): 8309.97
Polar Surface Area: 210 Å2
Polarizability: 89.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 733.3±3.0 cm3

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