ChemSpider 2D Image | 4-{(4S,5R)-5-{[(Cyclobutylcarbonyl)(methyl)amino]methyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-N,N-dimethylbenzamide | C29H39N3O6S

4-{(4S,5R)-5-{[(Cyclobutylcarbonyl)(methyl)amino]methyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-N,N-dimethylbenzamide

  • Molecular FormulaC29H39N3O6S
  • Average mass557.701 Da
  • Monoisotopic mass557.255981 Da
  • ChemSpider ID28653667

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[(4S,5R)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
4-{(4S,5R)-5-{[(Cyclobutylcarbonyl)(methyl)amino]methyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-N,N-dimethylbenzamid [German] [ACD/IUPAC Name]
4-{(4S,5R)-5-{[(Cyclobutylcarbonyl)(methyl)amino]methyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-methyl-1,1-dioxido-2,3,4,5-tetrahydro-6,1,2-benzoxathiazocin-8-yl}-N,N-dimethylbenzamide [ACD/IUPAC Name]
4-{(4S,5R)-5-{[(Cyclobutylcarbonyl)(méthyl)amino]méthyl}-2-[(2S)-1-hydroxy-2-propanyl]-4-méthyl-1,1-dioxydo-2,3,4,5-tétrahydro-6,1,2-benzoxathiazocin-8-yl}-N,N-diméthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4S,5R)-5-[[(cyclobutylcarbonyl)methylamino]methyl]-2,3,4,5-tetrahydro-2-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,1-dioxido-6,1,2-benzoxathiazocin-8-yl]-N,N-dimethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 412.1±35.7 °C
Index of Refraction: 1.577
Molar Refractivity: 150.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.97
ACD/KOC (pH 5.5): 522.13
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.97
ACD/KOC (pH 7.4): 522.13
Polar Surface Area: 116 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 452.6±3.0 cm3

Click to predict properties on the Chemicalize site


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