CHEBI:96857 - 3-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
ChEBI ID CHEBI:96857
Stars This entity has been manually annotated by a third party.
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Formula C32H40N4O7S
Net Charge 0
Average Mass 624.750
Monoisotopic Mass 624.26177
InChI InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22+,29-/m0/s1
InChIKey CBOPBGRHGQIOTR-KERYWQKISA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO
ChEBI Ontology
Outgoing 3-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:96857) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-8236 LINCS
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