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

Systemtic Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-[3-(naphthalen-2-ylsulfonylamino)-2-oxidanylidene-azepan-1-yl]butanamide; sulfurous acid Openeye Name: N-[(1-carbamimidoyl-3-piperidyl)methyl]-4-[3-(2-naphthylsulfonylamino)-2-oxo-azepan-1-yl]butanamide; sulfurous acid CAS Name: N-[(1-carbamimidoyl-3-piperidinyl)methyl]-4-[3-(2-naphthalenylsulfonylamino)-2-oxo-1-azepanyl]butanamide; sulfurous acid IUPAC Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]butanamide; sulfurous acid Traditional Name: N-[(1-amidino-3-piperidyl)methyl]-4-[2-keto-3-(2-naphthylsulfonylamino)azepan-1-yl]butyramide; sulfurous acid Formula: C27H40N6O7S2 MolecularWeight: 624.7725

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CCCC(=O)NCC4CCCN(C4)C(=N)N.OS(=O)O

Isomeric SMILES

C1CCN(C(=O)C(C1)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CCCC(=O)NCC4CCCN(C4)C(=N)N.OS(=O)O

InChI

InChI=1S/C27H38N6O4S.H2O3S/c28-27(29)33-16-5-7-20(19-33)18-30-25(34)11-6-15-32-14-4-3-10-24(26(32)35)31-38(36,37)23-13-12-21-8-1-2-9-22(21)17-23;1-4(2)3/h1-2,8-9,12-13,17,20,24,31H,3-7,10-11,14-16,18-19H2,(H3,28,29)(H,30,34);(H2,1,2,3)