ChemSpider 2D Image | (2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-(4-thiomorpholinyl)-1-piperidinyl]-2-propanyl 4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylate | C35H47N5O5S

(2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-(4-thiomorpholinyl)-1-piperidinyl]-2-propanyl 4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylate

  • Molecular FormulaC35H47N5O5S
  • Average mass649.843 Da
  • Monoisotopic mass649.329773 Da
  • ChemSpider ID17281551

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-(4-thiomorpholinyl)-1-piperidinyl]-2-propanyl 4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylate [ACD/IUPAC Name]
(2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-(4-thiomorpholinyl)-1-piperidinyl]-2-propanyl-4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
1-Piperidinecarboxylic acid, 4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-, (1R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl ester [ACD/Index Name]
4-(2-Oxo-1,2,4,5-tétrahydro-3H-1,3-benzodiazépin-3-yl)-1-pipéridinecarboxylate de (2R)-3-(4-hydroxy-3,5-diméthylphényl)-1-oxo-1-[4-(4-thiomorpholinyl)-1-pipéridinyl]-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 868.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.6±3.0 kJ/mol
Flash Point: 479.3±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 179.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 79.48
ACD/KOC (pH 5.5): 339.85
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1284.50
ACD/KOC (pH 7.4): 5492.13
Polar Surface Area: 131 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 509.3±3.0 cm3

Click to predict properties on the Chemicalize site


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