CHEBI:119472 - 4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-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 4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
ChEBI ID CHEBI:119472
Stars This entity has been manually annotated by a third party.
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Formula C31H37FN4O6S
Net Charge 0
Average Mass 612.714
Monoisotopic Mass 612.24178
InChI InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21+,28+/m1/s1
InChIKey CBIJUIOTIYQLMH-GGJMMHKRSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO
ChEBI Ontology
Outgoing 4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:119472) is a ureas (CHEBI:47857)
Manual Xref Database
LSM-30920 LINCS
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