ChemSpider 2D Image | 3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-[(2R)-1-carboxy-2-vinylcyclopropyl]-4-{[7-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-4-quinolinyl]oxy}-L-prolinamide | C36H45N5O8S

3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-[(2R)-1-carboxy-2-vinylcyclopropyl]-4-{[7-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-4-quinolinyl]oxy}-L-prolinamide

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID438066

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-[(2R)-1-carboxy-2-vinylcyclopropyl]-4-{[7-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-4-chinolinyl]oxy}-L-prolinamid [German] [ACD/IUPAC Name]
3-Méthyl-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-[(2R)-1-carboxy-2-vinylcyclopropyl]-4-{[7-méthoxy-2-(2-méthyl-1,3-thiazol-4-yl)-4-quinoléinyl]oxy}-L-prolinamide [French] [ACD/IUPAC Name]
3-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl-(4R)-N-[(2R)-1-carboxy-2-vinylcyclopropyl]-4-{[7-methoxy-2-(2-methyl-1,3-thiazol-4-yl)-4-quinolinyl]oxy}-L-prolinamide [ACD/IUPAC Name]
L-Prolinamide, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-L-valyl-N-[(2R)-1-carboxy-2-ethenylcyclopropyl]-4-[[7-methoxy-2-(2-methyl-4-thiazolyl)-4-quinolinyl]oxy]-, (4R)- [ACD/Index Name]
(2R)-1-[(1-{(2S)-2-[(Tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2S,4R)-4-[7-methoxy-2-(2-methyl(1,3-thiazol-4-yl))(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

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

AIDS162171 [DBID]
AIDS-162171 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 886.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 490.1±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 187.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 34.97
ACD/KOC (pH 5.5): 198.85
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.26
Polar Surface Area: 198 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 531.2±5.0 cm3

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