Lopinavir Metabolite M-1

Category	HIV Protease
CAS	192725-39-6
Description	Lopinavir Metabolite M-1 is a major metabolite of Lopinavir.

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Synonyms	(αS)-N-[(1S,3S,4S)-4-[[(2,6-Dimethylphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]tetrahydro-α-(1-methylethyl)-2,4-dioxo-1(2H)-pyrimidineacetami- de; 4-Oxo Lopinavir
IUPAC Name	(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide
Molecular Weight	642.78
Molecular Formula	C37H46N4O6
Canonical SMILES	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCC(=O)NC4=O)O
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
InChIKey	PSUMJBRVYHIASB-MEROQGEASA-N
Melting Point	106-108°C
Purity	> 95%
Solubility	In vitro: 10 mM in DMSO
Appearance	Off-White Solid
Storage	Store at -20°C
Complexity	1020
Exact Mass	642.34173520
Index Of Refraction	1.582
PSA	137.07000
Target	IC50: 0.7 pM (HIV Protease)
XLogP3-AA	5.3