Metabolite M7-B (Odanacatib)
- Name
- M7-B (Odanacatib)
- Description
- Not Available
- Structure
Structure for M7-B (Odanacatib)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 539.55
Monoisotopic: 539.150190123 - Chemical Formula
- C25H25F4N3O4S
- InChI Key
- HJVPPQGUHTYYIX-MMBKUXRPSA-N
- InChI
- InChI=1S/C25H25F4N3O4S/c1-23(26,15-33)13-20(22(34)32-24(14-30)11-12-24)31-21(25(27,28)29)18-5-3-16(4-6-18)17-7-9-19(10-8-17)37(2,35)36/h3-10,15,20-21,31H,11-13H2,1-2H3,(H,32,34)/t20-,21-,23?/m0/s1
- IUPAC Name
- (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-5-oxo-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide
- SMILES
- [H]C(=O)C(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.69463 predictedDeepCCS 1.0 (2019) [M+H]+ 216.58553 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.32594 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00978 mg/mL ALOGPS logP 3.67 ALOGPS logP 2.6 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 11 Chemaxon pKa (Strongest Basic) 2.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 116.13 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 127.51 m3·mol-1 Chemaxon Polarizability 50.3 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon