(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

CAS Registry Number®

473289-62-2
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CAS Name

(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

Molecular Formula

C22H28N2O5S

Molecular Mass

432.53

Cite this Page

(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.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=473289-62-2 (retrieved 2024-07-18) (CAS RN: 473289-62-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1

InChIKey

InChIKey=FXKFFTMLFPWYFH-RDGPPVDQSA-N

SMILES

C(O)(=O)[C@H]1N2[C@@](C=3C(C[C@H](NC([C@@H](SC(C)=O)C(C)C)=O)C2=O)=CC=CC3)(CCC1)[H]

Canonical SMILES

O=C(SC(C(=O)NC1C(=O)N2C(C(=O)O)CCCC2C=3C=CC=CC3C1)C(C)C)C

Other Names for this Substance

  • Pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 7-[[(2S)-2-(acetylthio)-3-methyl-1-oxobutyl]amino]-1,2,3,4,6,7,8,12b-octahydro-6-oxo-, (4S,7S,12bR)-
  • (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
  • Ilepatril
  • AVE 7688

Deleted or Replaced CAS Registry Numbers

669764-02-7