N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(4-iodophenyl)-2-(naphthalen-2-ylsulfonylamino)propanamide; 4-methylbenzenesulfonic acid

Systemtic Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(4-iodophenyl)-2-(naphthalen-2-ylsulfonylamino)propanamide; 4-methylbenzenesulfonic acid Openeye Name: N-[(1-carbamimidoyl-3-piperidyl)methyl]-3-(4-iodophenyl)-2-(2-naphthylsulfonylamino)propanamide; 4-methylbenzenesulfonic acid CAS Name: N-[(1-carbamimidoyl-3-piperidinyl)methyl]-3-(4-iodophenyl)-2-(2-naphthalenylsulfonylamino)propanamide; 4-methylbenzenesulfonic acid IUPAC Name: N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(4-iodophenyl)-2-(naphthalen-2-ylsulfonylamino)propanamide; 4-methylbenzenesulfonic acid Traditional Name: N-[(1-amidino-3-piperidyl)methyl]-3-(4-iodophenyl)-2-(2-naphthylsulfonylamino)propionamide; tosylic acid Formula: C33H38IN5O6S2 MolecularWeight: 791.71919

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CN(C1)C(=N)N)CNC(=O)C(CC2=CC=C(C=C2)I)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CN(C1)C(=N)N)CNC(=O)C(CC2=CC=C(C=C2)I)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C26H30IN5O3S.C7H8O3S/c27-22-10-7-18(8-11-22)14-24(25(33)30-16-19-4-3-13-32(17-19)26(28)29)31-36(34,35)23-12-9-20-5-1-2-6-21(20)15-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-12,15,19,24,31H,3-4,13-14,16-17H2,(H3,28,29)(H,30,33);2-5H,1H3,(H,8,9,10)