3-[[4-[2-[5-azanyl-2-(3-methylphenyl)-6-oxidanylidene-pyrimidin-1-yl]ethanoylamino]-2,2-bis(fluoranyl)-3-oxidanylidene-5-phenyl-pentanoyl]amino]benzoic acid

Systemtic Name: 3-[[4-[2-[5-azanyl-2-(3-methylphenyl)-6-oxidanylidene-pyrimidin-1-yl]ethanoylamino]-2,2-bis(fluoranyl)-3-oxidanylidene-5-phenyl-pentanoyl]amino]benzoic acid Openeye Name: 3-[[4-[[2-[5-amino-2-(m-tolyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenyl-pentanoyl]amino]benzoic acid CAS Name: 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-2,2-difluoro-1,3-dioxo-5-phenylpentyl]amino]benzoic acid IUPAC Name: 3-[[4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-5-phenylpentanoyl]amino]benzoic acid Traditional Name: 3-[[4-[[2-[5-amino-6-keto-2-(m-tolyl)pyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-keto-5-phenyl-pentanoyl]amino]benzoic acid Formula: C31H27F2N5O6 MolecularWeight: 603.572786

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NC=C(C(=O)N2CC(=O)NC(CC3=CC=CC=C3)C(=O)C(C(=O)NC4=CC=CC(=C4)C(=O)O)(F)F)N

Isomeric SMILES

CC1=CC=CC(=C1)C2=NC=C(C(=O)N2CC(=O)NC(CC3=CC=CC=C3)C(=O)C(C(=O)NC4=CC=CC(=C4)C(=O)O)(F)F)N

InChI

InChI=1S/C31H27F2N5O6/c1-18-7-5-10-20(13-18)27-35-16-23(34)28(41)38(27)17-25(39)37-24(14-19-8-3-2-4-9-19)26(40)31(32,33)30(44)36-22-12-6-11-21(15-22)29(42)43/h2-13,15-16,24H,14,17,34H2,1H3,(H,36,44)(H,37,39)(H,42,43)