
IUPAC name
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILES
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
Compound class
Anti-HIV Agents; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
Indicated in combination with other antiretroviral agents for the treatment of HIV-infection.
Common name
Lopinavir
IUPAC name
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILES
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1
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
FORMULA
C37H48N4O5

Common name
Lopinavir
IUPAC name
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Molecular weight
628.801
clogP
6.016
clogS
-8.085
HBond Acceptor
5
HBond Donor
4
Total Polar Surface Area
120
Number of Rings
4
Rotatable Bond
15
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00005 | benzene |
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c1ccccc1 | 0.2824 |
FDBF00007 | propane |
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C(C)C | 0.2412 |
FDBF00027 | N-methylacetamide |
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N(C(=O)C)C | 0.0175 |
FDBF00193 | propylbenzene |
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C(c1ccccc1)CC | 0.0186 |
FDBF00228 | N-ethylacetamide |
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C(=O)(NCC)C | 0.0089 |
FDBF00329 | N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide |
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O=CNC(CO)C | 0.0017 |
FDBF00502 | m-xylene |
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c1c(cccc1C)C | 0.0144 |
FDBF01136 | N,3-dimethylbutanamide |
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CNC(=O)CC(C)C | 0.0010 |
FDBF01137 | 3-phenylpropan-1-ol |
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c1(ccccc1)CCCO | 0.0027 |
FDBF01145 | N-(3-hydroxypropyl)acetamide |
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CC(=O)NCCCO | 0.0007 |