Metabolite Asunaprevir M8
- Name
- Asunaprevir M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- HFP3LEB9NU
- CAS number
- Not Available
- Weight
- Average: 645.15
Monoisotopic: 644.261292 - Chemical Formula
- C32H41ClN4O8
- InChI Key
- FJEHWMLXYSFPBD-YJTAAIAXSA-N
- InChI
- InChI=1S/C32H41ClN4O8/c1-9-17-14-32(17,28(40)41)36-25(38)22-13-19(44-26-21-12-18(33)10-11-20(21)23(43-8)15-34-26)16-37(22)27(39)24(30(2,3)4)35-29(42)45-31(5,6)7/h9-12,15,17,19,22,24H,1,13-14,16H2,2-8H3,(H,35,42)(H,36,38)(H,40,41)/t17-,19-,22+,24-,32-/m1/s1
- IUPAC Name
- (1R,2S)-1-[(2S,4R)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoyl]-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid
- SMILES
- COC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(O)=O)C2=C1C=CC(Cl)=C2
- Reactions
- Asunaprevir Asunaprevir M8
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 232.79736 predictedDeepCCS 1.0 (2019) [M+H]+ 234.66206 predictedDeepCCS 1.0 (2019) [M+Na]+ 240.85469 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00741 mg/mL ALOGPS logP 3.41 ALOGPS logP 3.83 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 3.4 Chemaxon pKa (Strongest Basic) 1.84 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 156.39 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 164.37 m3·mol-1 Chemaxon Polarizability 66.13 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