(2S)-2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]amino]-3-(4-hydroxyphenyl)propanamide

Systemtic Name: (2S)-2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]amino]-3-(4-hydroxyphenyl)propanamide Openeye Name: (2S)-2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]amino]-3-(4-hydroxyphenyl)propanamide CAS Name: (2S)-2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-piperidin-1-iumyl]-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanamide IUPAC Name: (2S)-2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]amino]-3-(4-hydroxyphenyl)propanamide Traditional Name: (2S)-3-(4-hydroxyphenyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl-[(3R)-1-methyl-1-piperonyl-piperidin-1-ium-3-yl]amino]propionamide Formula: C33H37N6O6+ MolecularWeight: 613.68348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NO1)C2=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=NC(=NO1)C2=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/C33H36N6O6/c1-21-35-32(37-45-21)24-8-10-25(11-9-24)36-33(42)38(28(31(34)41)16-22-5-12-27(40)13-6-22)26-4-3-15-39(2,19-26)18-23-7-14-29-30(17-23)44-20-43-29/h5-14,17,26,28H,3-4,15-16,18-20H2,1-2H3,(H3-,34,36,37,40,41,42)/p+1/t26-,28+,39?/m1/s1