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CHEBI:109879 - 1-[[(4S,5S)-2-[(2S)-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-phenylurea

ChEBI IDCHEBI:109879
ChEBI Name1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea
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FormulaC29H35N3O5S
Net Charge0
Average Mass537.682
Monoisotopic Mass537.22974
SMILESCc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)Nc2ccccc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27+/m0/s1
InChIKeySOAPYNAROURGPA-BCQCSXDESA-N
ChEBI Ontology
Outgoing Relation(s)
1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea (CHEBI:109879) is a ureas (CHEBI:47857)
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