3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridin-4-ylcarbonylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridin-4-ylcarbonylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-(3,3-dimethyl-1-oxobutyl)-1-piperazinyl]-3-[[oxo(pyridin-4-yl)methyl]amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazino]-3-isonicotinamido-benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H36N6O5 MolecularWeight: 572.65474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)C4=CC=NC=C4

Isomeric SMILES

CC(C)(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)NC(=O)C4=CC=NC=C4

InChI

InChI=1S/C31H36N6O5/c1-31(2,3)19-27(38)37-15-13-36(14-16-37)26-7-6-22(17-25(26)35-29(41)21-8-11-32-12-9-21)30(42)34-24(18-28(39)40)23-5-4-10-33-20-23/h4-12,17,20,24H,13-16,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,39,40)