ChemSpider 2D Image | 5-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-5-oxopentanoic acid | C35H48N2O6

5-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-5-oxopentanoic acid

  • Molecular FormulaC35H48N2O6
  • Average mass592.765 Da
  • Monoisotopic mass592.351257 Da
  • ChemSpider ID5122332

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

5-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[(4-{(2R,4S,5S,6R)-4-[4-(Hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl}benzyl)amino]-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(4-{(2R,4S,5S,6R)-4-[4-(hydroxyméthyl)phényl]-5-méthyl-6-[(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)méthyl]-1,3-dioxan-2-yl}benzyl)amino]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]amino]-5-oxo- [ACD/Index Name]

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

DIOX2_008662 [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: 792.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.2±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 165.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 5.22
ACD/KOC (pH 5.5): 21.61
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 5.66
ACD/KOC (pH 7.4): 23.42
Polar Surface Area: 108 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 510.9±3.0 cm3

Click to predict properties on the Chemicalize site


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