3-[[3-(3,3-dimethylbutanoylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-thiophen-2-ylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[(3,3-dimethyl-1-oxobutyl)amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-[4-(2-thenoyl)piperazino]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C30H35N5O5S MolecularWeight: 577.6944

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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=CC=CS4

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=CC=CS4

InChI

InChI=1S/C30H35N5O5S/c1-30(2,3)18-26(36)32-23-16-20(28(39)33-22(17-27(37)38)21-6-4-10-31-19-21)8-9-24(23)34-11-13-35(14-12-34)29(40)25-7-5-15-41-25/h4-10,15-16,19,22H,11-14,17-18H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)