Basic information
- CAS
139934-80-8- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@H]1c2ccccc2CC1O- InChIKey
YDOBPQZYAZNHNJ-KJOOGPBASA-N- Molecular formula
- C35H42N2O8
- Average molar mass
- 618.7 g/mol
- Monoisotopic mass
- 618.2941163
Overview
HIV-1 protease inhibitor; structure given in first source
Names & identifiers
- Preferred name
- L 694746
- IUPAC
- 2-[4-[(2R,4S,5S)-4-hydroxy-2-[[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenoxy]acetic acid
- English name
- L 694746
- Molecular formula
- C35H42N2O8
- Molecular weight
- 618.72
Names & synonyms
139934-80-8L 694746L-694,746Acetic acid, (4-(2-(((2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino)carbonyl)-5-(((1,1-dimethylethoxy)carbonyl)amino)-4-hydroxy-6-phenylhexyl)phenoxy)-, (1S-(1alpha(2S*,4R*,5R*),2alpha))-RefChem:1516972-[4-[(2R,4S,5S)-4-hydroxy-2-[[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenoxy]acetic acidDTXSID70930663[4-(5-{[tert-Butoxy(hydroxy)methylidene]amino}-4-hydroxy-2-{hydroxy[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)imino]methyl}-6-phenylhexyl)phenoxy]acetic acid{4-[(2R,4S,5S)-5-{[tert-Butoxy(hydroxy)methylidene]amino}-4-hydroxy-2-(hydroxy{[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}methyl)-6-phenylhexyl]phenoxy}acetic acid
Database identifiers
- CAS
139934-80-8- PubChem CID
- 5487464
- DTXSID
DTXSID70930663
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 15
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 956
Physicochemical properties
- Boiling point
- 898.187 · 898.187±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.295 · 1.295±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.196 · 3.196±0.10(predicted)
Chemistry & industry
Applications
DescriptionL 694746 is a HIV-1 protease inhibitor.
UsesL 694746 is the metabolite of L-689502 (HY-U00261). L 694746 is an inhibitor for HIV-1 protease with an IC50 of 1 nM and a Ki of 0.34 nM[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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