ChemSpider 2D Image | N~2~-(tert-butoxycarbonyl)-3-methyl-N-{(2S)-4-methyl-1-[(4-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}azetidin-2-yl)oxy]pentan-2-yl}-L-valinamide | C29H46N4O6

N2-(tert-butoxycarbonyl)-3-methyl-N-{(2S)-4-methyl-1-[(4-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}azetidin-2-yl)oxy]pentan-2-yl}-L-valinamide

  • Molecular FormulaC29H46N4O6
  • Average mass546.699 Da
  • Monoisotopic mass546.341736 Da
  • ChemSpider ID423105

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

3-Methyl-N-{(2S)-4-methyl-1-[(4-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}-2-azetidinyl)oxy]-2-pentanyl}-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valinamid [German] [ACD/IUPAC Name]
3-Methyl-N-{(2S)-4-methyl-1-[(4-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}-2-azetidinyl)oxy]-2-pentanyl}-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valinamide [ACD/IUPAC Name]
3-Méthyl-N-{(2S)-4-méthyl-1-[(4-oxo-1-{[(1R)-1-phényléthyl]carbamoyl}-2-azétidinyl)oxy]-2-pentanyl}-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-valinamide [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2,2-dimethyl-1-[[[(1S)-3-methyl-1-[[[4-oxo-1-[[[(1R)-1-phenylethyl]amino]carbonyl]-2-azetidinyl]oxy]methyl]butyl]amino]carbonyl]propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N2-(tert-butoxycarbonyl)-3-methyl-N-{(2S)-4-methyl-1-[(4-oxo-1-{[(1R)-1-phenylethyl]carbamoyl}azetidin-2-yl)oxy]pentan-2-yl}-L-valinamide
((S)-2,2-Dimethyl-1-{(S)-3-methyl-1-[4-oxo-1-((R)-1-phenyl-ethylcarbamoyl)-azetidin-2-yloxymethyl]-butylcarbamoyl}-propyl)-carbamic acid tert-butyl ester
CHEMBL285920
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL285920/

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

AIDS097810 [DBID]
AIDS-097810 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 615.45
ACD/KOC (pH 5.5): 3452.26
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.30
ACD/KOC (pH 7.4): 3451.47
Polar Surface Area: 126 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 477.9±5.0 cm3

Click to predict properties on the Chemicalize site


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