[4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate

Systemtic Name: [4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate Openeye Name: [4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 3,5-dimethylisoxazole-4-sulfonate CAS Name: 3,5-dimethyl-4-isoxazolesulfonic acid [4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]phenyl] ester IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] 3,5-dimethyl-1,2-oxazole-4-sulfonate Traditional Name: 3,5-dimethylisoxazole-4-sulfonic acid [4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3S)-1-methyl-1-piperonyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] ester Formula: C35H40N5O9S+ MolecularWeight: 706.7852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NO1)C)S(=O)(=O)OC2=CC=C(C=C2)NC(=O)N(C3CCC[N+](C3)(C)CC4=CC5=C(C=C4)OCO5)C(CC6=CC=C(C=C6)O)C(=O)N

Isomeric SMILES

CC1=C(C(=NO1)C)S(=O)(=O)OC2=CC=C(C=C2)NC(=O)N([C@H]3CCC[N+](C3)(C)CC4=CC5=C(C=C4)OCO5)[C@@H](CC6=CC=C(C=C6)O)C(=O)N

InChI

InChI=1S/C35H39N5O9S/c1-22-33(23(2)48-38-22)50(44,45)49-29-13-9-26(10-14-29)37-35(43)39(30(34(36)42)17-24-6-11-28(41)12-7-24)27-5-4-16-40(3,20-27)19-25-8-15-31-32(18-25)47-21-46-31/h6-15,18,27,30H,4-5,16-17,19-21H2,1-3H3,(H3-,36,37,41,42,43)/p+1/t27-,30-,40?/m0/s1