CHEBI:95488 - 3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
ChEBI ID CHEBI:95488
Stars This entity has been manually annotated by a third party.
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Formula C26H33N3O4S
Net Charge 0
Average Mass 483.625
Monoisotopic Mass 483.21918
InChI InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19-,25-/m0/s1
InChIKey PCKDIUISIKHUJW-MHPIHPPYSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO
ChEBI Ontology
Outgoing 3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:95488) is a benzenes (CHEBI:22712)
3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:95488) is a nitrile (CHEBI:18379)
Manual Xref Database
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