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CHEBI:96586 - 3-[(4S,5S)-2-[(2S)-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 IDCHEBI:96586
ChEBI Name3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide
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DownloadsMolfile
FormulaC32H40N4O7S
Net Charge0
Average Mass624.760
Monoisotopic Mass624.26177
SMILESCOc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(-c4cccc(C(=O)N(C)C)c4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1
InChIKeyCBOPBGRHGQIOTR-IHMCZWCLSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide (CHEBI:96586) is a ureas (CHEBI:47857)
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