ChemSpider 2D Image | 1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-dimethylcyclohexyl]carbamoyl}amino)-6,6-dimethyl-4-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]heptanoyl}amino)-2-{[(3R)-2,2-dimethylpentan-3-yl]amino}-2-oxoethyl]cyclopentanecarboxylic acid | C39H67N5O7

1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-dimethylcyclohexyl]carbamoyl}amino)-6,6-dimethyl-4-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]heptanoyl}amino)-2-{[(3R)-2,2-dimethylpentan-3-yl]amino}-2-oxoethyl]cyclopentanecarboxylic acid

  • Molecular FormulaC39H67N5O7
  • Average mass717.979 Da
  • Monoisotopic mass717.504028 Da
  • ChemSpider ID23211718

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-Dimethylcyclohexyl]carbamoyl}amino)-6,6-dimethyl-4-oxo-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]heptanoyl}amino)-2-{[(3R)-2,2-dimethyl-3-pentanyl]amino}-2-oxoethyl]cycl opentancarbonsäure [German] [ACD/IUPAC Name]
1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-Dimethylcyclohexyl]carbamoyl}amino)-6,6-dimethyl-4-oxo-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]heptanoyl}amino)-2-{[(3R)-2,2-dimethyl-3-pentanyl]amino}-2-oxoethyl]cycl opentanecarboxylic acid [ACD/IUPAC Name]
1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-dimethylcyclohexyl]carbamoyl}amino)-6,6-dimethyl-4-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]heptanoyl}amino)-2-{[(3R)-2,2-dimethylpentan-3-yl]amino}-2-oxoethyl]cyclopentanecarboxylic acid
Acide 1-[(1S)-1-({(2S,5S)-5-({[(1s,2R,6S)-2,6-diméthylcyclohexyl]carbamoyl}amino)-6,6-diméthyl-4-oxo-2-[2-oxo-2-(1-pyrrolidinyl)éthyl]heptanoyl}amino)-2-{[(3R)-2,2-diméthyl-3-pentanyl]amino}-2-oxoéthy l]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[(1S)-1-[[(2S,5S)-5-[[[[(1α,2α,6α)-2,6-dimethylcyclohexyl]amino]carbonyl]amino]-6,6-dimethyl-1,4-dioxo-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]heptyl]amino]-2-[[(1R
 )-1-ethyl-2,2-dimethylpropyl]amino]-2-oxoethyl]- [ACD/Index Name]
cyclopentanecarboxylic acid, 1-[(1S)-1-[[(2S,5S)-5-[[[[(1α,2α,6α)-2,6-dimethylcyclohexyl]amino]carbonyl]amino]-6,6-dimethyl-1,4-dioxo-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]heptyl]amino]-2-[[(1R)-1-ethyl-2,2-dimethylpropyl]amino]-2-oxoethyl]-
1-[(S)-[(2S,5S)-5-[3-((1S,2R,6S)-2,6-Dimethyl-cyclohexyl)-ureido]-6,6-dimethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)-heptanoylamino]-((R)-1-ethyl-2,2-dimethyl-propylcarbamoyl)-methyl]-cyclopentanecarboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 938.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.0±6.0 kJ/mol
Flash Point: 521.2±34.3 °C
Index of Refraction: 1.542
Molar Refractivity: 197.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 944.07
ACD/KOC (pH 5.5): 2135.14
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 15.31
ACD/KOC (pH 7.4): 34.64
Polar Surface Area: 174 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 626.6±5.0 cm3

Click to predict properties on the Chemicalize site


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