Abutapril;CGS-16617
Basic information
- CAS
109214-55-3- Standard SMILES
NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O- InChIKey
AXTCRUUITQKBAV-UHFFFAOYSA-N- Molecular formula
- C18H25N3O5
- Average molar mass
- 363.4 g/mol
- Monoisotopic mass
- 363.17942091
Names & identifiers
- Preferred name
- Abutapril;CGS-16617
- IUPAC
- 6-amino-2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
- English name
- Libenzapril
- Molecular formula
- C18H25N3O5
- Molecular weight
- 363.41
Names & synonyms
Abutapril;CGS-1661797878-35-8SCHEMBL9559718DTXSID50911031DB-059816NS00120278N~2~-[1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]lysineD03758AbutaprilCGS-16617LibenzaprilLibenzapril (usan/inn)
Show more names
AXTCRUUITQKBAV-KBPBESRZSA-N((S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-L-lysineNsup2sup-[(3S)-1-(Carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]-L-lysine(3S)-3-[[(S)-5-Amino-1-carboxypentyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid1H-1-Benzazepine-1-acetic acid, 3-[[(1S)-5-aMino-1-carboxypentyl]aMino]-2,3,4,5-tetrahydro-2-oxo-, (3S)-
Database identifiers
- CAS
109214-55-3- PubChem CID
- 57327
- DTXSID
DTXSID50911031
Properties
Computed structural properties
- XLogP
- -3.9
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 692.9 · 692.9±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 2.2 · 2.20±0.24(Predicted)
- FDA UNII
- 8496 WWYK · QD8496WWYK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesEn zyme inhibitor (angiotensin-converting).
Additional notes
DefinitionChEBI: Libenzapril is a dipeptide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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