ChemSpider 2D Image | (2S)-2-(Dimethylcarbamothioyl)-N-{2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}-1-pyrrolidinecarboxamide | C28H33N7O2S

(2S)-2-(Dimethylcarbamothioyl)-N-{2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}-1-pyrrolidinecarboxamide

  • Molecular FormulaC28H33N7O2S
  • Average mass531.672 Da
  • Monoisotopic mass531.241638 Da
  • ChemSpider ID77006318

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Dimethylcarbamothioyl)-N-{2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}-1-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-2-(Dimethylcarbamothioyl)-N-{2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}-1-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-2-(Diméthylcarbamothioyl)-N-{2-méthyl-4-[(1-méthyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazépin-5(1H)-yl)carbonyl]benzyl}-1-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxamide, N-[[4-[(4,10-dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(dimethylamino)thioxomethyl]-, (2S)- [ACD/Index Name]
(2S)-2-(dimethylcarbamothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide
(S)-2-(dimethylcarbamothioyl)-N-(2-methyl-4-(1-methyl-1,4,5,10-tetrahydrobenzo[b]pyrazolo[3,4-e][1,4]diazepine-5-carbonyl)benzyl)pyrrolidine-1-carboxamide
2245072-20-0 [RN]
LIT-001
LIT-001 (free base)
LIT-001 free base

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 152.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.08
    ACD/KOC (pH 5.5): 609.33
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.41
    ACD/KOC (pH 7.4): 624.02
    Polar Surface Area: 118 Å2
    Polarizability: 60.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 397.2±7.0 cm3

    Click to predict properties on the Chemicalize site


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