ChemSpider 2D Image | (3R)-tetrahydrofuran-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate | C29H45N3O5

(3R)-tetrahydrofuran-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

  • Molecular FormulaC29H45N3O5
  • Average mass515.685 Da
  • Monoisotopic mass515.335938 Da
  • ChemSpider ID400026

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R)-Tetrahydro-3-furanyl {(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(3R)-Tetrahydro-3-furanyl-{(2S,3R)-3-hydroxy-4-[(3S,4aS,8aS)-3-[(2-methyl-2-propanyl)carbamoyl]octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
(3R)-tetrahydrofuran-3-yl {(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
{(2S,3R)-3-Hydroxy-4-[(3S,4aS,8aS)-3-[(2-méthyl-2-propanyl)carbamoyl]octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}carbamate de (3R)-tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R)-tetrahydro-3-furanyl ester [ACD/Index Name]
[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid (R)-(tetrahydro-furan-3-yl) ester
[1-Benzyl-3-(3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid tetrahydro-furan-3-yl ester
3-[3-(R)[[(Tetrahydrofuranyloxy)carbonyl]amino]-4-phenyl-2(R)-hydroxybutyl]-N-(1,1-dimethylethyl)-3-decahydroisoquinolinecarboxamide
IsoquinCON furanyl urethane analog

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

AIDS004506 [DBID]
AIDS-004506 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 270.11
ACD/KOC (pH 5.5): 1333.45
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 934.30
ACD/KOC (pH 7.4): 4612.37
Polar Surface Area: 100 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 436.8±5.0 cm3

Click to predict properties on the Chemicalize site


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