
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 |
---|---|---|---|---|
FDBF00023 | toluene |
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c1(ccccc1)C | 0.1268 |
FDBF00043 | N-(2-hydroxyethyl)formamide |
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C(CO)NC=O | 0.0065 |
FDBF00141 | ethylbenzene |
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c1(ccccc1)CC | 0.0371 |
FDBF00272 | pentan-3-ol |
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OC(CC)CC | 0.0017 |
FDBF00404 | N-[(2R)-2-hydroxypropyl]formamide |
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O=CNCC(C)O | 0.0014 |
FDBF03087 | 1-methylhexahydropyrimidin-2-one |
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CN1C(=O)NCCC1 | 0.0003 |
FDBF03088 | 1-isobutylhexahydropyrimidin-2-one |
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C(N1C(=O)NCCC1)C(C)C | 0.0003 |
FDBF03093 | N-[(1R)-3-hydroxy-1-methyl-propyl]formamide |
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C(C(C)NC=O)CO | 0.0003 |
FDBF03095 | N-[(1R)-3-hydroxy-1-methyl-propyl]acetamide |
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CC(=O)NC(CCO)C | 0.0003 |
FDBF03103 | hexahydropyrimidin-2-one |
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O=C1NCCCN1 | 0.0003 |