(2S)-N-[(4S)-5-{[(2,6-Dimethylphenoxy)Acetyl]Amino}-4-Hydroxy-1,6-Diphenyl-2-Hexanyl]-2-(2,4-Dioxotetrahydro-1(2H)-Pyrimidinyl)-3-Methylbutanamide
[CAS# 192725-39-6]

Identification

• Name: (2S)-N-[(4S)-5-{[(2,6-Dimethylphenoxy)Acetyl]Amino}-4-Hydroxy-1,6-Diphenyl-2-Hexanyl]-2-(2,4-Dioxotetrahydro-1(2H)-Pyrimidinyl)-3-Methylbutanamide
• Synonyms: Lopinavir Metabolite M-1
• Molecular Formula: C₃₇H₄₆N₄O₆
• Molecular Weight: 642.78
• CAS Registry Number: 192725-39-6
• SMILES: Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)[C@H](CC(Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCC(=O)NC4=O)O)C
• 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
• InChIKey: PSUMJBRVYHIASB-ZTPULBCWSA-N

Properties

• Density: 1.197g/cm³ (Cal.)
• Refractive index: 1.582 (Cal.)