3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonylpiperazin-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[(4-cyanophenyl)-oxomethyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)piperazino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H25N5O4S MolecularWeight: 503.5728

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)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=CC=CS3)N)C(=O)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H25N5O4S/c27-16-17-3-5-18(6-4-17)26(35)31-11-9-30(10-12-31)22-8-7-19(14-20(22)28)25(34)29-21(15-24(32)33)23-2-1-13-36-23/h1-8,13-14,21H,9-12,15,28H2,(H,29,34)(H,32,33)