U 81749
Basic information
- CAS
126103-94-4- Standard SMILES
CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)CC(C)(C)C)C(C)C)C(=O)NCc1ccccn1- InChIKey
RLQUQIUJPBZNMI-UHFFFAOYSA-N- Molecular formula
- C33H56N4O4
- Average molar mass
- 572.8 g/mol
- Monoisotopic mass
- 572.43015628
Overview
structure given in first source; synthetic HIV-1 protease inhibitor with antiviral activity; arrests HIV-like particle maturation
Names & identifiers
- Preferred name
- U 81749
- IUPAC
- 6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Names & synonyms
126103-94-4U 81749Tba-cha(psi)(CH(OH)CH2)val-ile-ampU-81749RefChem:1928206-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamideSCHEMBL15532120SCHEMBL29624125DTXSID50925411tert-Butylacetyl-cyclohexylalanine-hydroxyethylene isostere-valyl-isoleucyl-aminomethylpyridine6-Cyclohexyl-4-hydroxy-5-[(1-hydroxy-3,3-dimethylbutylidene)amino]-N-(1-hydroxy-3-methyl-1-{[(pyridin-2-yl)methyl]imino}pentan-2-yl)-2-(propan-2-yl)hexanimidic acidCyclohexanehexanamide, delta-((3,3-dimethyl-1-oxobutyl)amino)-gamma-hydroxy-alpha-(1-methylethyl)-N-(2-methyl-1-(((2-pyridinylmethyl)amino)carbonyl)butyl)-, (alphaS-(N(1R*,2R*),alphaR*,gammaR*,deltaR*))-
Database identifiers
- CAS
126103-94-4- PubChem CID
- 72232
- DTXSID
DTXSID50925411
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 16
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 806
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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