3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[(4-cyanophenyl)-oxomethyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C27H26N6O4 MolecularWeight: 498.53314

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N)C(=O)C4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N)C(=O)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H26N6O4/c28-16-18-3-5-19(6-4-18)27(37)33-12-10-32(11-13-33)24-8-7-20(14-22(24)29)26(36)31-23(15-25(34)35)21-2-1-9-30-17-21/h1-9,14,17,23H,10-13,15,29H2,(H,31,36)(H,34,35)