Metabolite Dabigatran M574
- Name
- Dabigatran M574
- Description
- Not Available
- Structure
Structure for Dabigatran M574
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 573.566
Monoisotopic: 573.197196237 - Chemical Formula
- C28H27N7O7
- InChI Key
- AKFQDXNSRLNJTO-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H27N7O7/c1-34-21-10-7-18(27(40)35(13-11-24(36)37)22-4-2-3-12-30-22)14-20(21)32-23(34)15-31-19-8-5-17(6-9-19)26(29)33-28(41)42-16-25(38)39/h2-10,12,14,31H,11,13,15-16H2,1H3,(H,36,37)(H,38,39)(H2,29,33,41)
- IUPAC Name
- 3-{1-[2-({[4-({[(carboxymethoxy)carbonyl]amino}methanimidoyl)phenyl]amino}methyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(=N)NC(=O)OCC(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]- 219.7804 predictedDeepCCS 1.0 (2019) [M+H]+ 222.03178 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.80377 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0738 mg/mL ALOGPS logP 1.97 ALOGPS logP 0.39 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 2.29 Chemaxon pKa (Strongest Basic) 4.23 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 12 Chemaxon Refractivity 160.41 m3·mol-1 Chemaxon Polarizability 59.68 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