N'-(2-azanyl-2-azanylidene-1-piperidin-3-yl-ethyl)-N-[2-[[3,4-bis(oxidanyl)phenyl]-ethyl-amino]-2-oxidanylidene-ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide ethanoate

Systemtic Name: N'-(2-azanyl-2-azanylidene-1-piperidin-3-yl-ethyl)-N-[2-[[3,4-bis(oxidanyl)phenyl]-ethyl-amino]-2-oxidanylidene-ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide ethanoate Openeye Name: N'-[2-amino-2-imino-1-(3-piperidyl)ethyl]-N-cyclopropyl-N-[2-(N-ethyl-3,4-dihydroxy-anilino)-2-oxo-ethyl]-2-(2-naphthylsulfonylamino)butanediamide acetate CAS Name: N'-[2-amino-2-imino-1-(3-piperidinyl)ethyl]-N-cyclopropyl-N-[2-(N-ethyl-3,4-dihydroxyanilino)-2-oxoethyl]-2-(2-naphthalenylsulfonylamino)butanediamide acetate IUPAC Name: N'-(2-amino-2-imino-1-piperidin-3-ylethyl)-N-cyclopropyl-N-[2-(N-ethyl-3,4-dihydroxyanilino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide acetate Traditional Name: N'-[2-amino-2-imino-1-(3-piperidyl)ethyl]-N-cyclopropyl-N-[2-(N-ethyl-3,4-dihydroxy-anilino)-2-keto-ethyl]-2-(2-naphthylsulfonylamino)succinamide acetate Formula: C36H46N7O9S- MolecularWeight: 752.85694

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=CC(=C(C=C1)O)O)C(=O)CN(C2CC2)C(=O)C(CC(=O)NC(C3CCCNC3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4.CC(=O)[O-]

Isomeric SMILES

CCN(C1=CC(=C(C=C1)O)O)C(=O)CN(C2CC2)C(=O)C(CC(=O)NC(C3CCCNC3)C(=N)N)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4.CC(=O)[O-]

InChI

InChI=1S/C34H43N7O7S.C2H4O2/c1-2-40(25-12-14-28(42)29(43)17-25)31(45)20-41(24-10-11-24)34(46)27(18-30(44)38-32(33(35)36)23-8-5-15-37-19-23)39-49(47,48)26-13-9-21-6-3-4-7-22(21)16-26;1-2(3)4/h3-4,6-7,9,12-14,16-17,23-24,27,32,37,39,42-43H,2,5,8,10-11,15,18-20H2,1H3,(H3,35,36)(H,38,44);1H3,(H,3,4)/p-1