ChemSpider 2D Image | N-(Bicyclo[1.1.1]pent-2-ylcarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-methoxy-1-isoquinolinyl)oxy]-L-prolinamide | C36H45N5O8S

N-(Bicyclo[1.1.1]pent-2-ylcarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-methoxy-1-isoquinolinyl)oxy]-L-prolinamide

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID17234980

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

L-Prolinamide, N-(bicyclo[1.1.1]pent-2-ylcarbonyl)-3-methyl-L-valyl-N-[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[(6-methoxy-1-isoquinolinyl)oxy]-, (4R)- [ACD/Index Name]
N-(Bicyclo[1.1.1]pent-2-ylcarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-methoxy-1-isochinolinyl)oxy]-L-prolinamid [German] [ACD/IUPAC Name]
N-(Bicyclo[1.1.1]pent-2-ylcarbonyl)-3-méthyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-méthoxy-1-isoquinoléinyl)oxy]-L-prolinamide [French] [ACD/IUPAC Name]
N-(Bicyclo[1.1.1]pent-2-ylcarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-methoxy-1-isoquinolinyl)oxy]-L-prolinamide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 184.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 22.05
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.82
Polar Surface Area: 181 Å2
Polarizability: 73.0±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 507.5±5.0 cm3

Click to predict properties on the Chemicalize site


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