4-acetyloxy-1-[4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]piperidine-3-carboxylate ethanoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CC(=O)OC1CCN(CC1C(=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)[O-].CC(=O)OC1CCN(CC1C(=O)[O-])C(=O)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C29H38N6O8S.C2H4O2/c1-18(36)43-25-10-12-34(17-23(25)28(39)40)26(37)14-24(27(38)32-15-19-5-4-11-35(16-19)29(30)31)33-44(41,42)22-9-8-20-6-2-3-7-21(20)13-22;1-2(3)4/h2-3,6-9,13,19,23-25,33H,4-5,10-12,14-17H2,1H3,(H3,30,31)(H,32,38)(H,39,40);1H3,(H,3,4)/p-2