(1-carbamimidoylpiperidin-3-yl)methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanoate; 4-methylbenzenesulfonic acid

Systemtic Name: (1-carbamimidoylpiperidin-3-yl)methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanoate; 4-methylbenzenesulfonic acid Openeye Name: (1-carbamimidoyl-3-piperidyl)methyl 3-(1H-indol-3-yl)-2-(2-naphthylsulfonylamino)propanoate; 4-methylbenzenesulfonic acid CAS Name: 3-(1H-indol-3-yl)-2-(2-naphthalenylsulfonylamino)propanoic acid (1-carbamimidoyl-3-piperidinyl)methyl ester; 4-methylbenzenesulfonic acid IUPAC Name: (1-carbamimidoylpiperidin-3-yl)methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanoate; 4-methylbenzenesulfonic acid Traditional Name: 3-(1H-indol-3-yl)-2-(2-naphthylsulfonylamino)propionic acid (1-amidino-3-piperidyl)methyl ester; tosylic acid Formula: C35H39N5O7S2 MolecularWeight: 705.84346

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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)COC(=O)C(CC2=CNC3=CC=CC=C32)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CN(C1)C(=N)N)COC(=O)C(CC2=CNC3=CC=CC=C32)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C28H31N5O4S.C7H8O3S/c29-28(30)33-13-5-6-19(17-33)18-37-27(34)26(15-22-16-31-25-10-4-3-9-24(22)25)32-38(35,36)23-12-11-20-7-1-2-8-21(20)14-23;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,7-12,14,16,19,26,31-32H,5-6,13,15,17-18H2,(H3,29,30);2-5H,1H3,(H,8,9,10)