4-acetyloxy-1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-3-(carboxymethyl)piperidine-3-carboxylic acid

Systemtic Name: 4-acetyloxy-1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-3-(carboxymethyl)piperidine-3-carboxylic acid Openeye Name: 4-acetoxy-1-[4-[(1-carbamimidoyl-3-piperidyl)methylamino]-3-(2-naphthylsulfonylamino)-4-oxo-butanoyl]-3-(carboxymethyl)piperidine-3-carboxylic acid CAS Name: 4-acetyloxy-1-[4-[(1-carbamimidoyl-3-piperidinyl)methylamino]-3-(2-naphthalenylsulfonylamino)-1,4-dioxobutyl]-3-(carboxymethyl)-3-piperidinecarboxylic acid IUPAC Name: 4-acetyloxy-1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-3-(carboxymethyl)piperidine-3-carboxylic acid Traditional Name: 4-acetoxy-1-[4-[(1-amidino-3-piperidyl)methylamino]-4-keto-3-(2-naphthylsulfonylamino)butanoyl]-3-(carboxymethyl)nipecotic acid Formula: C31H40N6O10S MolecularWeight: 688.7485

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CCN(CC1(CC(=O)O)C(=O)O)C(=O)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CC(=O)OC1CCN(CC1(CC(=O)O)C(=O)O)C(=O)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C31H40N6O10S/c1-19(38)47-25-10-12-37(18-31(25,29(43)44)15-27(40)41)26(39)14-24(28(42)34-16-20-5-4-11-36(17-20)30(32)33)35-48(45,46)23-9-8-21-6-2-3-7-22(21)13-23/h2-3,6-9,13,20,24-25,35H,4-5,10-12,14-18H2,1H3,(H3,32,33)(H,34,42)(H,40,41)(H,43,44)