tert-butyl 3-[[(2S)-2-(7-chloranyl-1-oxidanylidene-isoquinolin-2-yl)butanoyl]amino]-5-fluoranyl-4-oxidanyl-pentanoate

Systemtic Name: tert-butyl 3-[[(2S)-2-(7-chloranyl-1-oxidanylidene-isoquinolin-2-yl)butanoyl]amino]-5-fluoranyl-4-oxidanyl-pentanoate Openeye Name: tert-butyl 3-[[(2S)-2-(7-chloro-1-oxo-2-isoquinolyl)butanoyl]amino]-5-fluoro-4-hydroxy-pentanoate CAS Name: 3-[[(2S)-2-(7-chloro-1-oxo-2-isoquinolinyl)-1-oxobutyl]amino]-5-fluoro-4-hydroxypentanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-hydroxypentanoate Traditional Name: 3-[[(2S)-2-(7-chloro-1-keto-2-isoquinolyl)butanoyl]amino]-5-fluoro-4-hydroxy-valeric acid tert-butyl ester Formula: C22H28ClFN2O5 MolecularWeight: 454.919523

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CC(=O)OC(C)(C)C)C(CF)O)N1C=CC2=C(C1=O)C=C(C=C2)Cl

Isomeric SMILES

CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(CF)O)N1C=CC2=C(C1=O)C=C(C=C2)Cl

InChI

InChI=1S/C22H28ClFN2O5/c1-5-17(26-9-8-13-6-7-14(23)10-15(13)21(26)30)20(29)25-16(18(27)12-24)11-19(28)31-22(2,3)4/h6-10,16-18,27H,5,11-12H2,1-4H3,(H,25,29)/t16?,17-,18?/m0/s1