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CHEBI:95600 - N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide

ChEBI IDCHEBI:95600
ChEBI NameN-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide
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DownloadsMolfile
FormulaC28H33N3O6S
Net Charge0
Average Mass539.654
Monoisotopic Mass539.20901
SMILESCOc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIInChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20+,26+/m1/s1
InChIKeyZKVMCHGVVVSISB-GOHWNWGWSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:95600) has functional parent nicotinamide (CHEBI:17154)
N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:95600) is a pyridinecarboxamide (CHEBI:25529)
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