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

Systemtic Name: 3-[[4-(4-cyclopropylcarbonylpiperazin-1-yl)-3-(3,3-dimethylbutanoylamino)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[4-[4-[cyclopropyl(oxo)methyl]-1-piperazinyl]-3-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)piperazino]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C29H37N5O5 MolecularWeight: 535.63458

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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)C4CC4

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)C4CC4

InChI

InChI=1S/C29H37N5O5/c1-29(2,3)17-25(35)31-23-15-20(27(38)32-22(16-26(36)37)21-5-4-10-30-18-21)8-9-24(23)33-11-13-34(14-12-33)28(39)19-6-7-19/h4-5,8-10,15,18-19,22H,6-7,11-14,16-17H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)