Metabolite Lopinavir M1 metabolite
- Name
- Lopinavir M1 metabolite
- Description
- Not Available
- Structure
Structure for Lopinavir M1 metabolite
- Synonyms
- Not Available
- UNII
- FA4KE7HY7K
- CAS number
- Not Available
- Weight
- Average: 642.797
Monoisotopic: 642.341735217 - Chemical Formula
- C37H46N4O6
- InChI Key
- PSUMJBRVYHIASB-MEROQGEASA-N
- InChI
- InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
- IUPAC Name
- (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide
- SMILES
- CC(C)[C@H](N1CCC(=O)NC1=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]- 257.38544 predictedDeepCCS 1.0 (2019) [M+H]+ 259.2103 predictedDeepCCS 1.0 (2019) [M+Na]+ 264.81613 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 426517
- BindingDB
- 50099842
- ChEMBL
- CHEMBL30185
- ZINC
- ZINC000028766363
- Predicted Properties
Property Value Source Water Solubility 0.00162 mg/mL ALOGPS logP 3.8 ALOGPS logP 4.5 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 11.66 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 137.07 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 179.28 m3·mol-1 Chemaxon Polarizability 68.94 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