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CHEBI:103765 - 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:103765
ChEBI Name4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
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DownloadsMolfile
FormulaC25H33N3O4S
Net Charge0
Average Mass471.623
Monoisotopic Mass471.21918
SMILESCCCN(C)C[C@@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19-,24-/m0/s1
InChIKeyMGOWLZBQMGKWLP-JXQFQVJHSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:103765) is a benzenes (CHEBI:22712)
4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:103765) is a nitrile (CHEBI:18379)
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