ChemSpider 2D Image | {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | C35H37N3O6

{1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER

  • Molecular FormulaC35H37N3O6
  • Average mass595.685 Da
  • Monoisotopic mass595.268250 Da
  • ChemSpider ID413050

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-Tetrahydro-3-furanyl [(2S,3S)-4-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinyl]-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
(3S)-Tetrahydro-3-furanyl-[(2S,3S)-4-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydro-4-isochinolinyl]-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
[(2S,3S)-4-{(2S)-2-Benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tétrahydro-4-isoquinoléinyl]-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phényl-2-butanyl]carbamate de (3S)-tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
{1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Carbamic acid, N-[(1S,2S)-3-[(2S)-2,3-dihydro-3-oxo-2-(phenylmethyl)-4-[(4R)-1,2,3,4-tetrahydro-1-oxo-4-isoquinolinyl]-1H-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl est er [ACD/Index Name]
Carbamic acid, [(1S,2S)-3-[(2S)-2,3-dihydro-3-oxo-2-(phenylmethyl)-4-[(4R)-1,2,3,4-tetrahydro-1-oxo-4-isoquinolinyl]-1H-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-furanyl ester
L27
LDC271 INHIBITOR

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

AIDS063280 [DBID]
AIDS-063280 [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: 864.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 476.5±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 164.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.72
ACD/KOC (pH 5.5): 2106.61
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.81
ACD/KOC (pH 7.4): 2107.26
Polar Surface Area: 126 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 446.2±5.0 cm3

Click to predict properties on the Chemicalize site


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