tert-butyl 5-fluoranyl-4-oxidanylidene-3-[[(2S)-2-(1-oxidanylideneisoquinolin-2-yl)butanoyl]amino]pentanoate

Systemtic Name: tert-butyl 5-fluoranyl-4-oxidanylidene-3-[[(2S)-2-(1-oxidanylideneisoquinolin-2-yl)butanoyl]amino]pentanoate Openeye Name: tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-2-isoquinolyl)butanoyl]amino]pentanoate CAS Name: 5-fluoro-4-oxo-3-[[(2S)-1-oxo-2-(1-oxo-2-isoquinolinyl)butyl]amino]pentanoic acid tert-butyl ester IUPAC Name: tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate Traditional Name: 5-fluoro-4-keto-3-[[(2S)-2-(1-keto-2-isoquinolyl)butanoyl]amino]valeric acid tert-butyl ester Formula: C22H27FN2O5 MolecularWeight: 418.458583

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)N1C=CC2=CC=CC=C2C1=O

Isomeric SMILES

CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)N1C=CC2=CC=CC=C2C1=O

InChI

InChI=1S/C22H27FN2O5/c1-5-17(25-11-10-14-8-6-7-9-15(14)21(25)29)20(28)24-16(18(26)13-23)12-19(27)30-22(2,3)4/h6-11,16-17H,5,12-13H2,1-4H3,(H,24,28)/t16?,17-/m0/s1