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

Systemtic Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethyl-piperazin-1-yl)-3-(pyridin-3-ylcarbonylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethyl-piperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-(4-methoxycarbonyl-2,5-dimethyl-1-piperazinyl)-3-[[oxo(3-pyridinyl)methyl]amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-(4-methoxycarbonyl-2,5-dimethylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-2,5-dimethyl-piperazino)-3-nicotinamido-benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C28H31N5O6S MolecularWeight: 565.64064

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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)C4=CN=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)C4=CN=CC=C4

InChI

InChI=1S/C28H31N5O6S/c1-17-16-33(28(38)39-3)18(2)15-32(17)23-9-8-19(12-21(23)30-27(37)20-6-4-10-29-14-20)26(36)31-22(13-25(34)35)24-7-5-11-40-24/h4-12,14,17-18,22H,13,15-16H2,1-3H3,(H,30,37)(H,31,36)(H,34,35)