2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(2-pyridin-2-ylethoxycarbonyl)phenyl]-3-sulfanyl-pentanoic acid

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(2-pyridin-2-ylethoxycarbonyl)phenyl]-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-[2-(2-pyridyl)ethoxycarbonyl]phenyl]-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-3-mercapto-5-[3-[oxo-[2-(2-pyridinyl)ethoxy]methyl]phenyl]pentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-[3-(2-pyridin-2-ylethoxycarbonyl)phenyl]-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-3-mercapto-5-[3-[2-(2-pyridyl)ethoxycarbonyl]phenyl]valeric acid Formula: C25H27N3O4S MolecularWeight: 465.56458

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CCOC(=O)C2=CC(=CC=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

Isomeric SMILES

C1=CC=NC(=C1)CCOC(=O)C2=CC(=CC=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

InChI

InChI=1S/C25H27N3O4S/c26-23-10-8-18(16-28-23)15-21(24(29)30)22(33)9-7-17-4-3-5-19(14-17)25(31)32-13-11-20-6-1-2-12-27-20/h1-6,8,10,12,14,16,21-22,33H,7,9,11,13,15H2,(H2,26,28)(H,29,30)