3-[[3-(3,3-dimethylbutanoylamino)-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-pyridin-3-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[(3,3-dimethyl-1-oxobutyl)amino]-4-[4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-nicotinoylpiperazino)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)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCN(CC3)C(=O)C4=CN=CC=C4

Isomeric SMILES

CC(C)(C)CC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCN(CC3)C(=O)C4=CN=CC=C4

InChI

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