5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
Molecular Identity
5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID: 5288510
(2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid is a non-proteinogenic amino acid derivative consisting of L-proline ortho- and peri-fused on to (3S)-3-amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. It is functionally related to a L-proline.
2D Structure
Properties
C13H14N2O3
Molecular Formula
246.26
Molecular Weight
g/mol
246.1004
Exact Mass
Da
-1.8
XLogP
Drug-like (Lipinski: < 5)
83.6
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
384
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(9)
5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID(2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acidHaicSCHEMBL197902CHEBI:42941AT45687(3S,6S)-3-AMINO-4-OXO-1,2,3,4,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOLE-6-CARBOXYLIC ACID204994-33-2Q27461033
Data from PubChem (NCBI)
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Molecular Structure
5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
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Drug Network
Trials and conditions connected to 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
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