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Lopinavir (ABT-378)

CAT: 0957-S1380-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S1380-10mM/1mLSize:10 mM/1mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
192725-17-0
Synonyms
ABT-378
Target
HIV Protease
Applications
Proteases
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) N4CCCNC4=O) O
Molecular Formula
C37H48N4O5
Additionnal Information
Lopinavir (ABT-378) is a potent HIV protease inhibitor with Ki of 1.3 pM in a cell-free assay.
Storage Conditions
2 years -80 in solvent

Chemical Information

Lopinavir

Lopinavir is a dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. It has a role as an anticoronaviral agent, a HIV protease inhibitor and an antiviral drug. It is a member of amphetamines and a dicarboxylic acid diamide.

CAS Number192725-17-0
PubChem CID92727
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Molecular FormulaC37H48N4O5
Molecular Weight628.8
XLogP5.9
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Heavy Atom Count46
Formal Charge0
Complexity940
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)N4CCCNC4=O)O
InChI
InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChIKey
KJHKTHWMRKYKJE-SUGCFTRWSA-N
Chemical Structure
2D Structure
2D structure of Lopinavir
CAS: 192725-17-0
CID: 92727
Formula: C37H48N4O5
MW: 628.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.8
XLogP35.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count15
Exact Mass628.36247064
Monoisotopic Mass628.36247064
Topological Polar Surface Area120 Ų
Heavy Atom Count46
Formal Charge0
Complexity940
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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