Metabolite Dabigatran M602
- Name
- Dabigatran M602
- Description
- Not Available
- Structure
Structure for Dabigatran M602
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 601.62
Monoisotopic: 601.228496366 - Chemical Formula
- C30H31N7O7
- InChI Key
- SFOBGRQDBYEQMB-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H31N7O7/c1-36-23-12-9-20(29(42)37(15-13-27(40)41)24-5-2-3-14-32-24)17-22(23)34-25(36)18-33-21-10-7-19(8-11-21)28(31)35-30(43)44-16-4-6-26(38)39/h2-3,5,7-12,14,17,33H,4,6,13,15-16,18H2,1H3,(H,38,39)(H,40,41)(H2,31,35,43)
- IUPAC Name
- 4-[({4-[({5-[(2-carboxyethyl)(pyridin-2-yl)carbamoyl]-1-methyl-1H-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidoyl}carbamoyl)oxy]butanoic acid
- SMILES
- CN1C(CNC2=CC=C(C=C2)C(=N)NC(=O)OCCCC(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]- 227.47243 predictedDeepCCS 1.0 (2019) [M+H]+ 229.52876 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.30927 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0677 mg/mL ALOGPS logP 1.89 ALOGPS logP 1.15 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.45 Chemaxon pKa (Strongest Basic) 3.86 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 14 Chemaxon Refractivity 169.87 m3·mol-1 Chemaxon Polarizability 63.79 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