Ilepatril
(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
Molecular Identity
Ilepatril
(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
PubChem CID: 9824131
2D Structure
Properties
C22H28N2O5S
Molecular Formula
432.50
Molecular Weight
g/mol
432.1719
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
129
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
697
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(C(=O)NC1CC2=CC=CC=C2C3CCCC(N3C1=O)C(=O)O)SC(=O)CIsomeric SMILES
SMILES: CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)CSynonyms(20)
Ilepatril473289-62-2AVE7688IlepatriloDTXSID70473565N1YAP5FCMAVE-7688DTXCID5027356(4S,7S,12BR)-7-((2S)-2-(ACETYLSULFANYL)-3-METHYLBUTANAMIDO)-6-OXO-1,2,3,4,6,7,8,12B-OCTAHYDROPYRIDO(2,1-A)(2)BENZAZEPINE-4-CARBOXYLIC ACIDilepatrilum(4S,7S,12bR)-7-[(2S)-2-(Acetylsulfanyl)-3-methylbutanamido]-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acidRefChem:790588(2R,6S,9S)-9-((2S)-2-(acetylsulfanyl)-3-methylbutanamido)-8-oxo-7-azatricyclo(9.4.0.02,?)pentadeca-1(11),12,14-triene-6-carboxylic acid(2R,6S,9S)-9-((2S)-2-(acetylsulfanyl)-3-methylbutanamido)-8-oxo-7-azatricyclo(9.4.0.02,7)pentadeca-1(11),12,14-triene-6-carboxylic acid(4S,7S,12bR)-7-(((2S)-2-(Acetylthio)-3-methyl-1-oxobutyl)amino)-1,2,3,4,6,7,8,12b-octahydro-6-oxopyrido(2,1-a)(2)benzazepine-4-carboxylic acid
Data from PubChem (NCBI)
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