Metabolite Lopinavir M2 metabolite
- Name
- Lopinavir M2 metabolite
- Description
- Not Available
- Structure
Structure for Lopinavir M2 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 644.813
Monoisotopic: 644.357385282 - Chemical Formula
- C37H48N4O6
- InChI Key
- HPKKKFWIOHKOLP-LEJDTGTFSA-N
- InChI
- InChI=1S/C37H48N4O6/c1-24(2)34(41-33(44)18-19-38-37(41)46)36(45)39-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)40-32(43)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,33-34,42,44H,18-23H2,1-4H3,(H,38,46)(H,39,45)(H,40,43)/t29-,30-,31-,33?,34-/m0/s1
- IUPAC Name
- (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(6-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide
- SMILES
- CC(C)[C@H](N1C(O)CCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 252.39583 predictedDeepCCS 1.0 (2019) [M+H]+ 254.22072 predictedDeepCCS 1.0 (2019) [M+Na]+ 259.82657 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00372 mg/mL ALOGPS logP 3.36 ALOGPS logP 4.53 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 13.05 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 140.23 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 179.98 m3·mol-1 Chemaxon Polarizability 69.31 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