3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-nitro-phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitro-benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-piperazinyl]-3-nitrophenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-nitro-4-(4-piperonyloylpiperazino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H24N4O8S MolecularWeight: 552.55576

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+](=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)[N+](=O)[O-])C(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H24N4O8S/c31-24(32)14-18(23-2-1-11-39-23)27-25(33)16-3-5-19(20(12-16)30(35)36)28-7-9-29(10-8-28)26(34)17-4-6-21-22(13-17)38-15-37-21/h1-6,11-13,18H,7-10,14-15H2,(H,27,33)(H,31,32)