ChemSpider 2D Image | (1r,2s,5s)-3-[n-({1-[(Tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-Methyl-L-Valyl]-N-{(1s)-1-[(1r)-2-(Cyclopropylamino)-1-Hydroxy-2-Oxoethyl]pentyl}-6,6-Dimethyl-3-Azabicyclo[3.1.0]hexane-2-Carboxamide | C36H63N5O7S

(1r,2s,5s)-3-[n-({1-[(Tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-Methyl-L-Valyl]-N-{(1s)-1-[(1r)-2-(Cyclopropylamino)-1-Hydroxy-2-Oxoethyl]pentyl}-6,6-Dimethyl-3-Azabicyclo[3.1.0]hexane-2-Carboxamide

  • Molecular FormulaC36H63N5O7S
  • Average mass709.980 Da
  • Monoisotopic mass709.444824 Da
  • ChemSpider ID26328289
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1r,2s,5s)-3-[n-({1-[(Tert-Butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-Methyl-L-Valyl]-N-{(1s)-1-[(1r)-2-(Cyclopropylamino)-1-Hydroxy-2-Oxoethyl]pentyl}-6,6-Dimethyl-3-Azabicyclo[3.1.0]hexane-2-Carboxamide
(1R,2S,5S)-N-[(2R,3S)-1-(Cyclopropylamino)-2-hydroxy-1-oxo-3-heptanyl]-6,6-dimethyl-3-{3-methyl-N-[(1-{[(2-methyl-2-propanyl)sulfonyl]methyl}cyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexan-2-c arboxamid [German] [ACD/IUPAC Name]
(1R,2S,5S)-N-[(2R,3S)-1-(Cyclopropylamino)-2-hydroxy-1-oxo-3-heptanyl]-6,6-dimethyl-3-{3-methyl-N-[(1-{[(2-methyl-2-propanyl)sulfonyl]methyl}cyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2- carboxamide [ACD/IUPAC Name]
(1R,2S,5S)-N-[(2R,3S)-1-(Cyclopropylamino)-2-hydroxy-1-oxo-3-heptanyl]-6,6-diméthyl-3-{3-méthyl-N-[(1-{[(2-méthyl-2-propanyl)sulfonyl]méthyl}cyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2- carboxamide [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl]-3-[(2S)-2-[[[[1-[[(1,1-dimethylethyl)sulfonyl]methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dim ethyl-1-oxobutyl]-6,6-dimethyl-, (1R,2S,5S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 951.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.0±6.0 kJ/mol
Flash Point: 529.1±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1398.06
ACD/KOC (pH 5.5): 6207.08
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1398.05
ACD/KOC (pH 7.4): 6207.03
Polar Surface Area: 182 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 585.4±5.0 cm3

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