2-[[2-[2-(4-carbamimidoylphenyl)ethanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-quinolin-8-ylsulfonyl-amino]ethanoic acid

Systemtic Name: 2-[[2-[2-(4-carbamimidoylphenyl)ethanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]-quinolin-8-ylsulfonyl-amino]ethanoic acid Openeye Name: 2-[[2-[2-(4-carbamimidoylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-(8-quinolylsulfonyl)amino]acetic acid CAS Name: 2-[[2-[2-(4-carbamimidoylphenyl)-1-oxoethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-(8-quinolinylsulfonyl)amino]acetic acid IUPAC Name: 2-[[2-[2-(4-carbamimidoylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetic acid Traditional Name: 2-[[2-[2-(4-amidinophenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-(8-quinolylsulfonyl)amino]acetic acid Formula: C29H27N5O5S MolecularWeight: 557.62018

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)N(CC(=O)O)S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)CC5=CC=C(C=C5)C(=N)N

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)N(CC(=O)O)S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)CC5=CC=C(C=C5)C(=N)N

InChI

InChI=1S/C29H27N5O5S/c30-29(31)22-8-6-19(7-9-22)15-26(35)33-14-12-20-10-11-24(16-23(20)17-33)34(18-27(36)37)40(38,39)25-5-1-3-21-4-2-13-32-28(21)25/h1-11,13,16H,12,14-15,17-18H2,(H3,30,31)(H,36,37)