CHEBI:103797 - 4-[(4S,5R)-2-[(2R)-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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
ChEBI ID CHEBI:103797
Stars This entity has been manually annotated by a third party.
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Formula C25H33N3O4S
Net Charge 0
Average Mass 471.614
Monoisotopic Mass 471.21918
InChI InChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19+,24-/m0/s1
InChIKey MGOWLZBQMGKWLP-GLDPYIMESA-N
SMILES CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C
ChEBI Ontology
Outgoing 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:103797) is a benzenes (CHEBI:22712)
4-[(4S,5R)-2-[(2R)-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:103797) is a nitrile (CHEBI:18379)
Manual Xref Database
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