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Search term: SMMODNXHIBMNJA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-{4-[1-(2-methoxy-2-oxoethyl)-4-piperidinyl]-1-piperazinyl}-1-oxo-2-propanyl 4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylate | C38H52N6O7

(2R)-3-(4-Hydroxy-3,5-dimethylphenyl)-1-{4-[1-(2-methoxy-2-oxoethyl)-4-piperidinyl]-1-piperazinyl}-1-oxo-2-propanyl 4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidinecarboxylate

  • Molecular FormulaC38H52N6O7
  • Average mass704.856 Da
  • Monoisotopic mass704.389771 Da
  • ChemSpider ID17280902

  • 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-{4-[1-(2-methoxy-2-oxoethyl)-4-piperidinyl]-1-piperazinyl}-1-oxo-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-{4-[1-(2-methoxy-2-oxoethyl)-4-piperidinyl]-1-piperazinyl}-1-oxo-2-propanyl-4-(2-oxo-1,2,4,5-tetrahydro-3H-1,3-benzodiazepin-3-yl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
1-Piperidineacetic acid, 4-[4-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-2-[[[4-(1,2,4,5-tetrahydro-2-oxo-3H-1,3-benzodiazepin-3-yl)-1-piperidinyl]carbonyl]oxy]propyl]-1-piperazinyl]-, methyl 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-{4-[1-(2-méthoxy-2-oxoéthyl)-4-pipéridinyl]-1-pipérazinyl}-1-oxo-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: 881.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 487.1±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 190.2±0.3 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 19.08
ACD/KOC (pH 5.5): 119.51
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 336.90
ACD/KOC (pH 7.4): 2109.98
Polar Surface Area: 135 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 558.5±3.0 cm3

Click to predict properties on the Chemicalize site


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