(Z)-6-[3-[(N-cyano-N'-cyclooctyl-carbamimidoyl)amino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid

Systemtic Name: (Z)-6-[3-[(N-cyano-N'-cyclooctyl-carbamimidoyl)amino]phenyl]-6-pyridin-3-yl-hex-5-enoic acid Openeye Name: (Z)-6-[3-[(N-cyano-N'-cyclooctyl-carbamimidoyl)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid CAS Name: (Z)-6-[3-[[(cyanoamino)-cyclooctyliminomethyl]amino]phenyl]-6-(3-pyridinyl)-5-hexenoic acid IUPAC Name: (Z)-6-[3-[(N-cyano-N'-cyclooctylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid Traditional Name: (Z)-6-[3-[(N-cyano-N'-cyclooctyl-amidino)amino]phenyl]-6-(3-pyridyl)hex-5-enoic acid Formula: C27H33N5O2 MolecularWeight: 459.58322

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)N=C(NC#N)NC2=CC=CC(=C2)C(=CCCCC(=O)O)C3=CN=CC=C3

Isomeric SMILES

C1CCCC(CCC1)N=C(NC#N)NC2=CC=CC(=C2)/C(=C/CCCC(=O)O)/C3=CN=CC=C3

InChI

InChI=1S/C27H33N5O2/c28-20-30-27(31-23-12-4-2-1-3-5-13-23)32-24-14-8-10-21(18-24)25(15-6-7-16-26(33)34)22-11-9-17-29-19-22/h8-11,14-15,17-19,23H,1-7,12-13,16H2,(H,33,34)(H2,30,31,32)/b25-15-