ChemSpider 2D Image | (1R,2S,5S)-N-[1-(Allylamino)-1,2-dioxo-6-heptyn-3-yl]-3-[N-({1-[(ethylsulfanyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | C34H53N5O5S

(1R,2S,5S)-N-[1-(Allylamino)-1,2-dioxo-6-heptyn-3-yl]-3-[N-({1-[(ethylsulfanyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

  • Molecular FormulaC34H53N5O5S
  • Average mass643.880 Da
  • Monoisotopic mass643.376770 Da
  • ChemSpider ID9731238

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,2S,5S)-N-[1-(Allylamino)-1,2-dioxo-6-heptin-3-yl]-3-[N-({1-[(ethylsulfanyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2S,5S)-N-[1-(Allylamino)-1,2-dioxo-6-heptyn-3-yl]-3-[N-({1-[(ethylsulfanyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide [ACD/IUPAC Name]
(1R,2S,5S)-N-[1-(Allylamino)-1,2-dioxo-6-heptyn-3-yl]-3-[N-({1-[(éthylsulfanyl)méthyl]cyclohexyl}carbamoyl)-3-méthyl-L-valyl]-6,6-diméthyl-3-azabicyclo[3.1.0]hexane-2-carboxamide [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[1-[1,2-dioxo-2-(2-propen-1-ylamino)ethyl]-4-pentyn-1-yl]-3-[(2S)-2-[[[[1-[(ethylthio)methyl]cyclohexyl]amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]-6,6-di methyl-, (1R,2S,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1749.82
ACD/KOC (pH 5.5): 7288.76
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1749.69
ACD/KOC (pH 7.4): 7288.24
Polar Surface Area: 162 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 545.3±5.0 cm3

Click to predict properties on the Chemicalize site


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