tert-butyl (2S)-2-[[5-[2-(1-adamantyl)ethanoylamino]-1-oxidanylidene-isoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate

Systemtic Name: tert-butyl (2S)-2-[[5-[2-(1-adamantyl)ethanoylamino]-1-oxidanylidene-isoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate Openeye Name: tert-butyl (2S)-2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-2-isoquinolyl]methyl]pyrrolidine-1-carboxylate CAS Name: (2S)-2-[[5-[[2-(1-adamantyl)-1-oxoethyl]amino]-1-oxo-2-isoquinolinyl]methyl]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate Traditional Name: (2S)-2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-keto-2-isoquinolyl]methyl]pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C31H41N3O4 MolecularWeight: 519.67494

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCC1CN2C=CC3=C(C2=O)C=CC=C3NC(=O)CC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1CN2C=CC3=C(C2=O)C=CC=C3NC(=O)CC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C31H41N3O4/c1-30(2,3)38-29(37)34-10-5-6-23(34)19-33-11-9-24-25(28(33)36)7-4-8-26(24)32-27(35)18-31-15-20-12-21(16-31)14-22(13-20)17-31/h4,7-9,11,20-23H,5-6,10,12-19H2,1-3H3,(H,32,35)/t20?,21?,22?,23-,31?/m0/s1