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CHEBI:96123 - 3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:96123
ChEBI Name3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
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DownloadsMolfile
FormulaC26H33N3O4S
Net Charge0
Average Mass483.634
Monoisotopic Mass483.21918
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)CC1CC1
InChIInChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19-,25-/m1/s1
InChIKeyPCKDIUISIKHUJW-MPCDZSKCSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:96123) is a benzenes (CHEBI:22712)
3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:96123) is a nitrile (CHEBI:18379)
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