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CHEBI:131018 - 1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

ChEBI IDCHEBI:131018
ChEBI Name1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
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DownloadsMolfile
FormulaC30H34F3N3O5S
Net Charge0
Average Mass605.679
Monoisotopic Mass605.21713
SMILESCc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27-/m0/s1
InChIKeyIIFWPLPYOKXIHM-ISCCLHIJSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:131018) is a ureas (CHEBI:47857)
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