ChemSpider 2D Image | 8-({4-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-pyrrolidinyl]methyl}-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid | C36H50N2O8

8-({4-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-pyrrolidinyl]methyl}-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid

  • Molecular FormulaC36H50N2O8
  • Average mass638.791 Da
  • Monoisotopic mass638.356689 Da
  • ChemSpider ID5110564

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

8-({4-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-pyrrolidinyl]methyl}-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoic acid [ACD/IUPAC Name]
8-({4-[(2S,4R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-pyrrolidinyl]methyl}-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-({4-[(2S,4R,6S)-4-[4-(hydroxyméthyl)phényl]-6-{[(2S)-2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pyrrolidinyl]méthyl}-1,3-dioxan-2-yl]benzyl}amino)-8-oxooctanoïque [French] [ACD/IUPAC Name]
L-Proline, 1-[[(2S,4S,6R)-2-[4-[[(7-carboxy-1-oxoheptyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
DIOX-H_006154

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

Density: 1.2±0.1 g/cm3
Boiling Point: 827.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 454.5±34.3 °C
Index of Refraction: 1.556
Molar Refractivity: 173.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 19.94
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 12.88
Polar Surface Area: 135 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 540.2±3.0 cm3

Click to predict properties on the Chemicalize site


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