ChemSpider 2D Image | [(1R,2S,4R)-4-({5-[(4-{(1R)-7-[(Dimethylamino)methyl]-3,4-dihydro-1H-isochromen-1-yl}-5-methyl-2-thienyl)carbonyl]-4-pyrimidinyl}amino)-2-hydroxycyclopentyl]methyl sulfamate | C28H35N5O6S2

[(1R,2S,4R)-4-({5-[(4-{(1R)-7-[(Dimethylamino)methyl]-3,4-dihydro-1H-isochromen-1-yl}-5-methyl-2-thienyl)carbonyl]-4-pyrimidinyl}amino)-2-hydroxycyclopentyl]methyl sulfamate

  • Molecular FormulaC28H35N5O6S2
  • Average mass601.737 Da
  • Monoisotopic mass601.202881 Da
  • ChemSpider ID129114517

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1R,2S,4R)-4-({5-[(4-{(1R)-7-[(Dimethylamino)methyl]-3,4-dihydro-1H-isochromen-1-yl}-5-methyl-2-thienyl)carbonyl]-4-pyrimidinyl}amino)-2-hydroxycyclopentyl]methyl sulfamate [ACD/IUPAC Name]
[(1R,2S,4R)-4-({5-[(4-{(1R)-7-[(Dimethylamino)methyl]-3,4-dihydro-1H-isochromen-1-yl}-5-methyl-2-thienyl)carbonyl]-4-pyrimidinyl}amino)-2-hydroxycyclopentyl]methylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de [(1R,2S,4R)-4-({5-[(4-{(1R)-7-[(diméthylamino)méthyl]-3,4-dihydro-1H-isochromén-1-yl}-5-méthyl-2-thiényl)carbonyl]-4-pyrimidinyl}amino)-2-hydroxycyclopentyl]méthyle [French] [ACD/IUPAC Name]
Sulfamic acid, [(1R,2S,4R)-4-[[5-[[4-[(1R)-7-[(dimethylamino)methyl]-3,4-dihydro-1H-2-benzopyran-1-yl]-5-methyl-2-thienyl]carbonyl]-4-pyrimidinyl]amino]-2-hydroxycyclopentyl]methyl ester [ACD/Index 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: 831.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 456.8±37.1 °C
Index of Refraction: 1.641
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 40.28
Polar Surface Area: 194 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 431.7±3.0 cm3

Click to predict properties on the Chemicalize site


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