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

Systemtic Name: 1-[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]piperidine-4-carboxylic acid Openeye Name: 1-[(2S)-4-[(1-carbamimidoyl-3-piperidyl)methylamino]-2-(2-naphthylsulfonylamino)-4-oxo-butanoyl]piperidine-4-carboxylic acid CAS Name: 1-[(2S)-4-[(1-carbamimidoyl-3-piperidinyl)methylamino]-2-(2-naphthalenylsulfonylamino)-1,4-dioxobutyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]piperidine-4-carboxylic acid Traditional Name: 1-[(2S)-4-[(1-amidino-3-piperidyl)methylamino]-4-keto-2-(2-naphthylsulfonylamino)butanoyl]isonipecotic acid Formula: C27H36N6O6S MolecularWeight: 572.67634

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)N2CCC(CC2)C(=O)O)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

C1CC(CN(C1)C(=N)N)CNC(=O)C[C@@H](C(=O)N2CCC(CC2)C(=O)O)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H36N6O6S/c28-27(29)33-11-3-4-18(17-33)16-30-24(34)15-23(25(35)32-12-9-20(10-13-32)26(36)37)31-40(38,39)22-8-7-19-5-1-2-6-21(19)14-22/h1-2,5-8,14,18,20,23,31H,3-4,9-13,15-17H2,(H3,28,29)(H,30,34)(H,36,37)/t18?,23-/m0/s1