methyl 2-aminocarbonyl-1-carbamimidoyl-2-[3-(naphthalen-2-ylsulfonylamino)propanoyl]-1-(2-oxidanylidene-2-piperidin-3-yloxy-ethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: methyl 2-aminocarbonyl-1-carbamimidoyl-2-[3-(naphthalen-2-ylsulfonylamino)propanoyl]-1-(2-oxidanylidene-2-piperidin-3-yloxy-ethyl)piperidin-1-ium-3-carboxylate Openeye Name: methyl 1-carbamimidoyl-2-carbamoyl-2-[3-(2-naphthylsulfonylamino)propanoyl]-1-[2-oxo-2-(3-piperidyloxy)ethyl]piperidin-1-ium-3-carboxylate CAS Name: 1-carbamimidoyl-2-carbamoyl-2-[3-(2-naphthalenylsulfonylamino)-1-oxopropyl]-1-[2-oxo-2-(3-piperidinyloxy)ethyl]-3-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-carbamimidoyl-2-carbamoyl-2-[3-(naphthalen-2-ylsulfonylamino)propanoyl]-1-(2-oxo-2-piperidin-3-yloxyethyl)piperidin-1-ium-3-carboxylate Traditional Name: 1-amidino-2-carbamoyl-1-[2-keto-2-(3-piperidyloxy)ethyl]-2-[3-(2-naphthylsulfonylamino)propanoyl]piperidin-1-ium-3-carboxylic acid methyl ester Formula: C29H39N6O8S+ MolecularWeight: 631.72036

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC[N+](C1(C(=O)CCNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N)(CC(=O)OC4CCCNC4)C(=N)N

Isomeric SMILES

COC(=O)C1CCC[N+](C1(C(=O)CCNS(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)N)(CC(=O)OC4CCCNC4)C(=N)N

InChI

InChI=1S/C29H38N6O8S/c1-42-26(38)23-9-5-15-35(28(31)32,18-25(37)43-21-8-4-13-33-17-21)29(23,27(30)39)24(36)12-14-34-44(40,41)22-11-10-19-6-2-3-7-20(19)16-22/h2-3,6-7,10-11,16,21,23,33-34H,4-5,8-9,12-15,17-18H2,1H3,(H4-,30,31,32,39)/p+1