phenethyl 2-[1-[4-(4-carbamimidoylphenyl)phenyl]carbonylpiperidin-4-yl]ethanoate; phenylmethanesulfonic acid

Systemtic Name: phenethyl 2-[1-[4-(4-carbamimidoylphenyl)phenyl]carbonylpiperidin-4-yl]ethanoate; phenylmethanesulfonic acid Openeye Name: phenethyl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]-4-piperidyl]acetate; phenylmethanesulfonic acid CAS Name: 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]-oxomethyl]-4-piperidinyl]acetic acid phenethyl ester; phenylmethanesulfonic acid IUPAC Name: phenethyl 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]acetate; phenylmethanesulfonic acid Traditional Name: 2-[1-[4-(4-amidinophenyl)benzoyl]-4-piperidyl]acetic acid phenethyl ester; phenylmethanesulfonic acid Formula: C36H39N3O6S MolecularWeight: 641.77636

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CC(=O)OCCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=N)N.C1=CC=C(C=C1)CS(=O)(=O)O

Isomeric SMILES

C1CN(CCC1CC(=O)OCCC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=N)N.C1=CC=C(C=C1)CS(=O)(=O)O

InChI

InChI=1S/C29H31N3O3.C7H8O3S/c30-28(31)25-10-6-23(7-11-25)24-8-12-26(13-9-24)29(34)32-17-14-22(15-18-32)20-27(33)35-19-16-21-4-2-1-3-5-21;8-11(9,10)6-7-4-2-1-3-5-7/h1-13,22H,14-20H2,(H3,30,31);1-5H,6H2,(H,8,9,10)