| CAS Number | 221553-72-6 |
| Catalog Number | AG00C4HF(AGN-PC-0QYS44) |
| Chemical Name | Lopinavir Metabolite M-3/M-4 |
| IUPAC Name | (2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(4-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide |
| InChI | InChI=1S/C37H48N4O6/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/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29?,30?,31-,32?,34-/m0/s1 |
| InChI Key | HECSHMHYHYDFLR-SWOJEPDRSA-N |
| MDL Number | MFCD09840843 |
| Molecular Formula | C37H48N4O6 |
| Molecular Weight | 644.8002 |
| SMILES | O=C(N[C@H]([C@H](C[C@@H](NC(=O)[C@@H](N1CCC(NC1=O)O)C(C)C)Cc1ccccc1)O)Cc1ccccc1)OCc1c(C)cccc1C |
| Synonyms | Lopinavir Metabolite M-3/M-4,
221553-72-6,
CTK8F0018,
RT-013594,
J-014555,
UNII-JJ530C799B,
Lopinavir (m-3/m-4) (R)-,
Lopinavir metabolite M-3/M-4, (R)-,
DES(2-oxo-tetrahydropyrimidinyl)-2-oxo-4-hydroxy-tetrahydropyrimidinyl lopinavir, (R)-,
1(2H)-Pyrimidineacetamide, N-((1S,3S,4S)-4-((2-(2,6-dimethylphenoxy)acetyl)amino)-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-4-hydroxy-alpha-(1-methylethyl)-2-oxo-, (alphaS,4R)-,
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| Complexity | 974 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 644.357g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 644.813g/mol |
| Monoisotopic Mass | 644.357g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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