CHEBI:125981 - N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide
ChEBI ID CHEBI:125981
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C26H31N3O5S
Net Charge 0
Average Mass 497.609
Monoisotopic Mass 497.19844
InChI InChI=1S/C26H31N3O5S/c1-17-14-29(18(2)16-30)35(32,33)25-10-9-22(21-6-4-5-19(11-21)13-27)12-23(25)34-24(17)15-28(3)26(31)20-7-8-20/h4-6,9-12,17-18,20,24,30H,7-8,14-16H2,1-3H3/t17-,18-,24-/m0/s1
InChIKey RFBFKJWIMZCTJL-XFAGBWLFSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide (CHEBI:125981) is a benzenes (CHEBI:22712)
N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide (CHEBI:125981) is a nitrile (CHEBI:18379)
Manual Xref Database
LSM-37548 LINCS
View more database links