(3S)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(naphthalen-2-ylsulfonylamino)-4-(1-oxidanidylazepan-1-ium-1-yl)butanamide

Systemtic Name: (3S)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(naphthalen-2-ylsulfonylamino)-4-(1-oxidanidylazepan-1-ium-1-yl)butanamide Openeye Name: (3S)-N-[(1-carbamimidoyl-3-piperidyl)methyl]-3-(2-naphthylsulfonylamino)-4-(1-oxidoazepan-1-ium-1-yl)butanamide CAS Name: (3S)-N-[(1-carbamimidoyl-3-piperidinyl)methyl]-3-(2-naphthalenylsulfonylamino)-4-(1-oxido-1-azepan-1-iumyl)butanamide IUPAC Name: (3S)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(naphthalen-2-ylsulfonylamino)-4-(1-oxidoazepan-1-ium-1-yl)butanamide Traditional Name: (3S)-N-[(1-amidino-3-piperidyl)methyl]-3-(2-naphthylsulfonylamino)-4-(1-oxidoazepan-1-ium-1-yl)butyramide Formula: C27H40N6O4S MolecularWeight: 544.7093

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[N+](CC1)(CC(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3)[O-]

Isomeric SMILES

C1CCC[N+](CC1)(C[C@H](CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3)[O-]

InChI

InChI=1S/C27H40N6O4S/c28-27(29)32-13-7-8-21(19-32)18-30-26(34)17-24(20-33(35)14-5-1-2-6-15-33)31-38(36,37)25-12-11-22-9-3-4-10-23(22)16-25/h3-4,9-12,16,21,24,31H,1-2,5-8,13-15,17-20H2,(H3,28,29)(H,30,34)/t21?,24-/m0/s1