Metabolite M6 (Odanacatib)
- Name
- M6 (Odanacatib)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RS3324X9KL
- CAS number
- Not Available
- Weight
- Average: 686.74
Monoisotopic: 686.185589831 - Chemical Formula
- C30H34F4N4O6S2
- InChI Key
- UEBZMZSLTYWZTH-WKJLPXBYSA-N
- InChI
- InChI=1S/C30H34F4N4O6S2/c1-28(2,31)14-21(26(42)38-29(12-13-29)27-37-22(16-45-27)25(41)35-15-23(39)40)36-24(30(32,33)34)19-6-4-17(5-7-19)18-8-10-20(11-9-18)46(3,43)44/h4-11,21-22,24,36H,12-16H2,1-3H3,(H,35,41)(H,38,42)(H,39,40)/t21-,22?,24-/m0/s1
- IUPAC Name
- 2-[(2-{1-[(2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamido]cyclopropyl}-4,5-dihydro-1,3-thiazol-4-yl)formamido]acetic acid
- SMILES
- CC(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)C1=NC(CS1)C(=O)NCC(O)=O
- Reactions
- Odanacatib M6 (Odanacatib)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 247.7755 predictedDeepCCS 1.0 (2019) [M+H]+ 249.67091 predictedDeepCCS 1.0 (2019) [M+Na]+ 255.34035 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00477 mg/mL ALOGPS logP 3.18 ALOGPS logP 2.02 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.78 Chemaxon pKa (Strongest Basic) 3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.03 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 162.86 m3·mol-1 Chemaxon Polarizability 64.8 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