Metabolite Dabigatran M630
- Name
- Dabigatran M630
- Description
- Not Available
- Structure
Structure for Dabigatran M630
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 629.674
Monoisotopic: 629.259796495 - Chemical Formula
- C32H35N7O7
- InChI Key
- OVEQQUQSRPFUCO-UHFFFAOYSA-N
- InChI
- InChI=1S/C32H35N7O7/c1-38-25-14-11-22(31(44)39(17-15-29(42)43)26-7-4-5-16-34-26)19-24(25)36-27(38)20-35-23-12-9-21(10-13-23)30(33)37-32(45)46-18-6-2-3-8-28(40)41/h4-5,7,9-14,16,19,35H,2-3,6,8,15,17-18,20H2,1H3,(H,40,41)(H,42,43)(H2,33,37,45)
- IUPAC Name
- 6-[({4-[({5-[(2-carboxyethyl)(pyridin-2-yl)carbamoyl]-1-methyl-1H-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidoyl}carbamoyl)oxy]hexanoic acid
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(=N)NC(=O)OCCCCCC(O)=O)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 236.66777 predictedDeepCCS 1.0 (2019) [M+H]+ 238.57854 predictedDeepCCS 1.0 (2019) [M+Na]+ 244.48364 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0469 mg/mL ALOGPS logP 2.46 ALOGPS logP 2.2 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.5 Chemaxon pKa (Strongest Basic) 3.97 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 199.83 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 179.07 m3·mol-1 Chemaxon Polarizability 68.29 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon