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

Systemtic Name: 3-[[4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)-3-(methoxycarbonylamino)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-(methoxycarbonylamino)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[4-[2,5-dimethyl-4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]-3-(methoxycarbonylamino)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-(methoxycarbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-(carbomethoxyamino)-4-(2,5-dimethyl-4-nicotinoyl-piperazino)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)C2=CN=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)OC

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)OC

InChI

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