ChemSpider 2D Image | TC OT 39 | C32H40N8O2S

TC OT 39

  • Molecular FormulaC32H40N8O2S
  • Average mass600.777 Da
  • Monoisotopic mass600.299500 Da
  • ChemSpider ID23249746
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(4-Methyl-1,4-diazepan-1-yl)carbonothioyl]-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-[(4-Methyl-1,4-diazepan-1-yl)carbonothioyl]-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-[(4-Méthyl-1,4-diazépan-1-yl)carbonothioyl]-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]
(2S)-2-[(4-methyl-1,4-diazepan-1-yl)carbothioyl]-N-{2-methyl-4-[(1-methyl-4,10-dihydropyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]benzyl}pyrrolidine-1-carboxamide
1-Pyrrolidinecarboxamide, N-[[4-[(4,10-dihydro-1-methylpyrazolo[3,4-b][1,5]benzodiazepin-5(1H)-yl)carbonyl]-2-methylphenyl]methyl]-2-[(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)thioxomethyl]-, (2S)- [ACD/Index Name]
TC OT 39 [Wiki]
(S)-2-(4-Methyl-[1,4]diazepane-1-carbothioyl)-pyrrolidine-1-carboxylic acid 2-methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-benzylamide
[479232-57-0]
479232-57-0 [RN]
CHEMBL360648
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4625
      Oxytocin Receptors Tocris Bioscience 4625
      Peptide Receptors Tocris Bioscience 4625
      Potent non-peptide oxytocin receptor partial agonist (EC50 values are 33 nM and 850 nM for the oxytocin receptor and V2 vasopressin receptor respectively). Also a V1a vasopressin receptor antagonist ( Ki = 330 nM). Active in vivo in a rat model of uterine response. Tocris Bioscience 4625
      Potent non-peptide oxytocin receptor partial agonist (EC50 values are 33 nM and 850 nM for the oxytocin receptor and V2 vasopressin receptor respectively). Also a V1a vasopressin receptor antagonist (Ki = 330 nM). Active in vivo in a rat model of uterine response. Tocris Bioscience 4625
      Potent non-peptide oxytocin receptor partial agonist; also V1a receptor antagonist Tocris Bioscience 4625

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 172.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 8.32
ACD/KOC (pH 7.4): 95.62
Polar Surface Area: 121 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 444.3±7.0 cm3

Click to predict properties on the Chemicalize site





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