CHEBI:95614 - 1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

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ChEBI Name 1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea ChEBI ID CHEBI:95614 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H39N3O6S Net Charge 0 Average Mass 557.704 Monoisotopic Mass 557.25596 InChI InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27-/m1/s1 InChIKey JVNQANUBSNFBGV-VHFRWLAGSA-N SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO ChEBI Ontology Outgoing 1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:95614) is a ureas (CHEBI:47857) Manual Xref Database LSM-6993 LINCS View more database links