2-[2-[[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenoxy]methyl]-1-pyridin-3-ylcarbonyl-pyrrolidin-3-yl]ethanoic acid

Systemtic Name: 2-[2-[[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenoxy]methyl]-1-pyridin-3-ylcarbonyl-pyrrolidin-3-yl]ethanoic acid Openeye Name: 2-[2-[[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid CAS Name: 2-[2-[[4-(4-carbamimidoylphenyl)-2-(methylthio)phenoxy]methyl]-1-[oxo(3-pyridinyl)methyl]-3-pyrrolidinyl]acetic acid IUPAC Name: 2-[2-[[4-(4-carbamimidoylphenyl)-2-methylsulfanylphenoxy]methyl]-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]acetic acid Traditional Name: 2-[2-[[4-(4-amidinophenyl)-2-(methylthio)phenoxy]methyl]-1-nicotinoyl-pyrrolidin-3-yl]acetic acid Formula: C27H28N4O4S MolecularWeight: 504.60062

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=CC(=C1)C2=CC=C(C=C2)C(=N)N)OCC3C(CCN3C(=O)C4=CN=CC=C4)CC(=O)O

Isomeric SMILES

CSC1=C(C=CC(=C1)C2=CC=C(C=C2)C(=N)N)OCC3C(CCN3C(=O)C4=CN=CC=C4)CC(=O)O

InChI

InChI=1S/C27H28N4O4S/c1-36-24-13-19(17-4-6-18(7-5-17)26(28)29)8-9-23(24)35-16-22-20(14-25(32)33)10-12-31(22)27(34)21-3-2-11-30-15-21/h2-9,11,13,15,20,22H,10,12,14,16H2,1H3,(H3,28,29)(H,32,33)