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Lopinavir M-3/M-4

CAT: 0013-GTR19223351-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223351-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Lopinavir M-3 and M-4 are secondary metabolites of the antiviral drug Lopinavir. These compounds are used in research to study drug metabolism, pharmacokinetics, and the efficacy of HIV protease inhibitors in both in vitro and in vivo experimental models.
CAS Number
357275-54-8
Field of Research
Pharmacology & Drug Discovery
Smiles
[C@@H] (C (N[C@@H] (CC1=CC=CC=C1) C[C@@H] ([C@H] (CC2=CC=CC=C2) NC (COC3=C (C) C=CC=C3C) =O) O) =O) ([C@@H] (C) C) N4C (=O) NC (O) CC4
Molecular Formula
C37H48N4O6
Molecular Weight
644.8
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DES(2-oxo-tetrahydropyrimidinyl)-2-oxo-4-hydroxy-tetrahydropyrimidinyl lopinavir
CAS Number357275-54-8
PubChem CID486507
IUPAC Name(2S)-N-[(2S,4S,5S)-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
Molecular FormulaC37H48N4O6
Molecular Weight644.8
XLogP5.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count47
Formal Charge0
Complexity974
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCC(NC4=O)O)O
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
InChIKey
HECSHMHYHYDFLR-AILSMDFESA-N
Chemical Structure
2D Structure
2D structure of DES(2-oxo-tetrahydropyrimidinyl)-2-oxo-4-hydroxy-tetrahydropyrimidinyl lopinavir
CAS: 357275-54-8
CID: 486507
Formula: C37H48N4O6
MW: 644.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.8
XLogP35.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass644.35738526
Monoisotopic Mass644.35738526
Topological Polar Surface Area140 Ų
Heavy Atom Count47
Formal Charge0
Complexity974
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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