3-[[4-(4-methoxycarbonyl-2,5-dimethyl-piperazin-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethyl-piperazin-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethyl-piperazin-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-2,5-dimethyl-1-piperazinyl)-3-[(1-oxo-2-phenylethyl)amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethylpiperazin-1-yl)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-2,5-dimethyl-piperazino)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C30H34N4O6S MolecularWeight: 578.67916

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)OC)C)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)CC4=CC=CC=C4

Isomeric SMILES

CC1CN(C(CN1C(=O)OC)C)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)CC4=CC=CC=C4

InChI

InChI=1S/C30H34N4O6S/c1-19-18-34(30(39)40-3)20(2)17-33(19)25-12-11-22(15-23(25)31-27(35)14-21-8-5-4-6-9-21)29(38)32-24(16-28(36)37)26-10-7-13-41-26/h4-13,15,19-20,24H,14,16-18H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)