diethyl 5-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: diethyl 5-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: diethyl 5-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name: diethyl 5-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3R)-1-[(3-chlorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3R)-1-(3-chlorobenzyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester Formula: C34H42ClN4O7S+ MolecularWeight: 686.23788

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N(C2CCC[N+](C2)(C)CC3=CC(=CC=C3)Cl)C(CC4=CC=C(C=C4)O)C(=O)N

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N([C@@H]2CCC[N+](C2)(C)CC3=CC(=CC=C3)Cl)[C@@H](CC4=CC=C(C=C4)O)C(=O)N

InChI

InChI=1S/C34H41ClN4O7S/c1-5-45-32(42)28-21(3)29(33(43)46-6-2)47-31(28)37-34(44)38(27(30(36)41)18-22-12-14-26(40)15-13-22)25-11-8-16-39(4,20-25)19-23-9-7-10-24(35)17-23/h7,9-10,12-15,17,25,27H,5-6,8,11,16,18-20H2,1-4H3,(H3-,36,37,40,41,42,43,44)/p+1/t25-,27+,39?/m1/s1