2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(3-oxidanylidenepiperazin-1-yl)carbonylphenyl]-3-sulfanyl-pentanoic acid

Systemtic Name: 2-[(6-azanylpyridin-3-yl)methyl]-5-[3-(3-oxidanylidenepiperazin-1-yl)carbonylphenyl]-3-sulfanyl-pentanoic acid Openeye Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(3-oxopiperazine-1-carbonyl)phenyl]-3-sulfanyl-pentanoic acid CAS Name: 2-[(6-amino-3-pyridinyl)methyl]-3-mercapto-5-[3-[oxo-(3-oxo-1-piperazinyl)methyl]phenyl]pentanoic acid IUPAC Name: 2-[(6-aminopyridin-3-yl)methyl]-5-[3-(3-oxopiperazine-1-carbonyl)phenyl]-3-sulfanylpentanoic acid Traditional Name: 2-[(6-amino-3-pyridyl)methyl]-5-[3-(3-ketopiperazine-1-carbonyl)phenyl]-3-mercapto-valeric acid Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC(=O)N1)C(=O)C2=CC(=CC=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

Isomeric SMILES

C1CN(CC(=O)N1)C(=O)C2=CC(=CC=C2)CCC(C(CC3=CN=C(C=C3)N)C(=O)O)S

InChI

InChI=1S/C22H26N4O4S/c23-19-7-5-15(12-25-19)11-17(22(29)30)18(31)6-4-14-2-1-3-16(10-14)21(28)26-9-8-24-20(27)13-26/h1-3,5,7,10,12,17-18,31H,4,6,8-9,11,13H2,(H2,23,25)(H,24,27)(H,29,30)