2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(1H-isoquinolin-2-ylcarbonyl)phenyl]-3-sulfanyl-pentanoic acid

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(1H-isoquinolin-2-ylcarbonyl)phenyl]-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(1H-isoquinoline-2-carbonyl)phenyl]-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-5-[3-[1H-isoquinolin-2-yl(oxo)methyl]phenyl]-3-mercaptopentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-[3-(1H-isoquinoline-2-carbonyl)phenyl]-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(1H-isoquinoline-2-carbonyl)phenyl]-3-mercapto-valeric acid Formula: C27H27N3O3S MolecularWeight: 473.58658

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C=CN1C(=O)C3=CC(=CC=C3)CCC(C(CC4=CN=C(C=C4)N)C(=O)O)S

Isomeric SMILES

C1C2=CC=CC=C2C=CN1C(=O)C3=CC(=CC=C3)CCC(C(CC4=CN=C(C=C4)N)C(=O)O)S

InChI

InChI=1S/C27H27N3O3S/c28-25-11-9-19(16-29-25)15-23(27(32)33)24(34)10-8-18-4-3-7-21(14-18)26(31)30-13-12-20-5-1-2-6-22(20)17-30/h1-7,9,11-14,16,23-24,34H,8,10,15,17H2,(H2,28,29)(H,32,33)