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

Systemtic Name: 3-[[4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)-3-(2-phenylethanoylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[2,5-dimethyl-4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]-3-[(1-oxo-2-phenylethyl)amino]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(2,5-dimethyl-4-nicotinoyl-piperazino)-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C34H35N5O5S MolecularWeight: 625.7372

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)C2=CN=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)CC5=CC=CC=C5

Isomeric SMILES

CC1CN(C(CN1C(=O)C2=CN=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)CC5=CC=CC=C5

InChI

InChI=1S/C34H35N5O5S/c1-22-21-39(34(44)26-10-6-14-35-19-26)23(2)20-38(22)29-13-12-25(17-27(29)36-31(40)16-24-8-4-3-5-9-24)33(43)37-28(18-32(41)42)30-11-7-15-45-30/h3-15,17,19,22-23,28H,16,18,20-21H2,1-2H3,(H,36,40)(H,37,43)(H,41,42)