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

Systemtic Name: 3-[[3-(cyclobutylcarbonylamino)-4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(cyclobutanecarbonylamino)-4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[cyclobutyl(oxo)methyl]amino]-4-[2,5-dimethyl-4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(cyclobutanecarbonylamino)-4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-(cyclobutanecarbonylamino)-4-(2,5-dimethyl-4-nicotinoyl-piperazino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C31H35N5O5S MolecularWeight: 589.7051

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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)C5CCC5

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)C5CCC5

InChI

InChI=1S/C31H35N5O5S/c1-19-18-36(31(41)23-8-4-12-32-16-23)20(2)17-35(19)26-11-10-22(14-24(26)33-29(39)21-6-3-7-21)30(40)34-25(15-28(37)38)27-9-5-13-42-27/h4-5,8-14,16,19-21,25H,3,6-7,15,17-18H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)