N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-4-(2-nitrophenyl)-4-oxidanylidene-butanamide; sulfurous acid

Systemtic Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-4-(2-nitrophenyl)-4-oxidanylidene-butanamide; sulfurous acid Openeye Name: N-[(1-carbamimidoyl-3-piperidyl)methyl]-2-(2-naphthylsulfonylamino)-4-(2-nitrophenyl)-4-oxo-butanamide; sulfurous acid CAS Name: N-[(1-carbamimidoyl-3-piperidinyl)methyl]-2-(2-naphthalenylsulfonylamino)-4-(2-nitrophenyl)-4-oxobutanamide; sulfurous acid IUPAC Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-4-(2-nitrophenyl)-4-oxobutanamide; sulfurous acid Traditional Name: N-[(1-amidino-3-piperidyl)methyl]-4-keto-2-(2-naphthylsulfonylamino)-4-(2-nitrophenyl)butyramide; sulfurous acid Formula: C27H32N6O9S2 MolecularWeight: 648.70778

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=N)N)CNC(=O)C(CC(=O)C2=CC=CC=C2[N+](=O)[O-])NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.OS(=O)O

Isomeric SMILES

C1CC(CN(C1)C(=N)N)CNC(=O)C(CC(=O)C2=CC=CC=C2[N+](=O)[O-])NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.OS(=O)O

InChI

InChI=1S/C27H30N6O6S.H2O3S/c28-27(29)32-13-5-6-18(17-32)16-30-26(35)23(15-25(34)22-9-3-4-10-24(22)33(36)37)31-40(38,39)21-12-11-19-7-1-2-8-20(19)14-21;1-4(2)3/h1-4,7-12,14,18,23,31H,5-6,13,15-17H2,(H3,28,29)(H,30,35);(H2,1,2,3)