(E)-5-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-5-pyridin-3-yl-pent-4-enoic acid

Systemtic Name: (E)-5-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-5-pyridin-3-yl-pent-4-enoic acid Openeye Name: (E)-5-[3-[(N'-tert-butyl-N-cyano-carbamimidoyl)amino]phenyl]-5-(3-pyridyl)pent-4-enoic acid CAS Name: (E)-5-[3-[[tert-butylimino-(cyanoamino)methyl]amino]phenyl]-5-(3-pyridinyl)-4-pentenoic acid IUPAC Name: (E)-5-[3-[(N'-tert-butyl-N-cyanocarbamimidoyl)amino]phenyl]-5-pyridin-3-ylpent-4-enoic acid Traditional Name: (E)-5-[3-[(N'-tert-butyl-N-cyano-amidino)amino]phenyl]-5-(3-pyridyl)pent-4-enoic acid Formula: C22H25N5O2 MolecularWeight: 391.4662

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCC(=O)O)C2=CN=CC=C2

Isomeric SMILES

CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C\CCC(=O)O)/C2=CN=CC=C2

InChI

InChI=1S/C22H25N5O2/c1-22(2,3)27-21(25-15-23)26-18-9-4-7-16(13-18)19(10-5-11-20(28)29)17-8-6-12-24-14-17/h4,6-10,12-14H,5,11H2,1-3H3,(H,28,29)(H2,25,26,27)/b19-10+