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

Systemtic Name: 1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-4-methyl-piperidine-2-carboxylic acid Openeye Name: 1-[4-[(1-carbamimidoyl-3-piperidyl)methylamino]-2-(2-naphthylsulfonylamino)-4-oxo-butanoyl]-4-methyl-piperidine-2-carboxylic acid CAS Name: 1-[4-[(1-carbamimidoyl-3-piperidinyl)methylamino]-2-(2-naphthalenylsulfonylamino)-1,4-dioxobutyl]-4-methyl-2-piperidinecarboxylic acid IUPAC Name: 1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-4-methylpiperidine-2-carboxylic acid Traditional Name: 1-[4-[(1-amidino-3-piperidyl)methylamino]-4-keto-2-(2-naphthylsulfonylamino)butanoyl]-4-methyl-pipecolinic acid Formula: C28H38N6O6S MolecularWeight: 586.70292

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)