ChemSpider 2D Image | 2-Methyl-2-propanyl 1-({(2R,4R,5S,6S)-2-{3-[(6-acetamidohexanoyl)amino]phenyl}-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)-L-prolinate | C36H51N3O7

2-Methyl-2-propanyl 1-({(2R,4R,5S,6S)-2-{3-[(6-acetamidohexanoyl)amino]phenyl}-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)-L-prolinate

  • Molecular FormulaC36H51N3O7
  • Average mass637.806 Da
  • Monoisotopic mass637.372681 Da
  • ChemSpider ID5123461

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-({(2R,4R,5S,6S)-2-{3-[(6-Acétamidohexanoyl)amino]phényl}-6-[4-(hydroxyméthyl)phényl]-5-méthyl-1,3-dioxan-4-yl}méthyl)-L-prolinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1-({(2R,4R,5S,6S)-2-{3-[(6-acetamidohexanoyl)amino]phenyl}-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)-L-prolinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-({(2R,4R,5S,6S)-2-{3-[(6-acetamidohexanoyl)amino]phenyl}-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)-L-prolinat [German] [ACD/IUPAC Name]
L-Proline, 1-[[(2R,4R,5S,6S)-2-[3-[[6-(acetylamino)-1-oxohexyl]amino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

DIOX2_009792 [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: 824.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 452.5±34.3 °C
Index of Refraction: 1.557
Molar Refractivity: 176.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 35.78
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 240.29
ACD/KOC (pH 7.4): 1421.79
Polar Surface Area: 126 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 549.4±3.0 cm3

Click to predict properties on the Chemicalize site


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