ChemSpider 2D Image | (1R,2S,5S)-N-[(3S)-1-(Allylamino)-1,2-dioxo-3-hexanyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-({[(2S)-3,3-dimethyl-1-(2-oxo-1-piperidinyl)-2-butanyl]carbamoyl}amino)acetyl]-6,6-dimethyl-3-azabicyclo[ 3.1.0]hexane-2-carboxamide | C40H58N6O6

(1R,2S,5S)-N-[(3S)-1-(Allylamino)-1,2-dioxo-3-hexanyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-({[(2S)-3,3-dimethyl-1-(2-oxo-1-piperidinyl)-2-butanyl]carbamoyl}amino)acetyl]-6,6-dimethyl-3-azabicyclo[ 3.1.0]hexane-2-carboxamide

  • Molecular FormulaC40H58N6O6
  • Average mass718.925 Da
  • Monoisotopic mass718.441772 Da
  • ChemSpider ID25057000

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(prop-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
(1R,2S,5S)-N-[(3S)-1-(Allylamino)-1,2-dioxo-3-hexanyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-({[(2S)-3,3-dimethyl-1-(2-oxo-1-piperidinyl)-2-butanyl]carbamoyl}amino)acetyl]-6,6-dimethyl-3-azabicyclo[ 3.1.0]hexan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2S,5S)-N-[(3S)-1-(Allylamino)-1,2-dioxo-3-hexanyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-({[(2S)-3,3-dimethyl-1-(2-oxo-1-piperidinyl)-2-butanyl]carbamoyl}amino)acetyl]-6,6-dimethyl-3-azabicyclo[ 3.1.0]hexane-2-carboxamide [ACD/IUPAC Name]
(1R,2S,5S)-N-[(3S)-1-(Allylamino)-1,2-dioxo-3-hexanyl]-3-[(2S)-2-(2,3-dihydro-1H-indén-2-yl)-2-({[(2S)-3,3-diméthyl-1-(2-oxo-1-pipéridinyl)-2-butanyl]carbamoyl}amino)acétyl]-6,6-diméthyl-3-azabicyclo[ 3.1.0]hexane-2-carboxamide [French] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-2-carboxamide, 3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[[[(1S)-2,2-dimethyl-1-[(2-oxo-1-piperidinyl)methyl]propyl]amino]carbonyl]amino]acetyl]-N-[(1S)-1-[1,2-dioxo-2-(2-prop en-1-ylamino)ethyl]butyl]-6,6-dimethyl-, (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: 1.557
Molar Refractivity: 197.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1568.06
ACD/KOC (pH 5.5): 6738.45
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1567.97
ACD/KOC (pH 7.4): 6738.08
Polar Surface Area: 157 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 612.2±3.0 cm3

Click to predict properties on the Chemicalize site


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