1-(4-azanyl-4-phenyl-butanoyl)-N-tert-butyl-3-[2-(2-isoquinolin-5-yloxyethanoylamino)butanethioyl]-2-oxidanyl-pyrrolidine-2-carboxamide

Systemtic Name: 1-(4-azanyl-4-phenyl-butanoyl)-N-tert-butyl-3-[2-(2-isoquinolin-5-yloxyethanoylamino)butanethioyl]-2-oxidanyl-pyrrolidine-2-carboxamide Openeye Name: 1-(4-amino-4-phenyl-butanoyl)-N-tert-butyl-2-hydroxy-3-[2-[[2-(5-isoquinolyloxy)acetyl]amino]butanethioyl]pyrrolidine-2-carboxamide CAS Name: 1-(4-amino-1-oxo-4-phenylbutyl)-N-tert-butyl-2-hydroxy-3-[2-[[2-(5-isoquinolinyloxy)-1-oxoethyl]amino]-1-sulfanylidenebutyl]-2-pyrrolidinecarboxamide IUPAC Name: 1-(4-amino-4-phenylbutanoyl)-N-tert-butyl-2-hydroxy-3-[2-[(2-isoquinolin-5-yloxyacetyl)amino]butanethioyl]pyrrolidine-2-carboxamide Traditional Name: 1-(4-amino-4-phenyl-butanoyl)-N-tert-butyl-2-hydroxy-3-[2-[[2-(5-isoquinolyloxy)acetyl]amino]butanethioyl]pyrrolidine-2-carboxamide Formula: C34H43N5O5S MolecularWeight: 633.80072

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=S)C1CCN(C1(C(=O)NC(C)(C)C)O)C(=O)CCC(C2=CC=CC=C2)N)NC(=O)COC3=CC=CC4=C3C=CN=C4

Isomeric SMILES

CCC(C(=S)C1CCN(C1(C(=O)NC(C)(C)C)O)C(=O)CCC(C2=CC=CC=C2)N)NC(=O)COC3=CC=CC4=C3C=CN=C4

InChI

InChI=1S/C34H43N5O5S/c1-5-27(37-29(40)21-44-28-13-9-12-23-20-36-18-16-24(23)28)31(45)25-17-19-39(34(25,43)32(42)38-33(2,3)4)30(41)15-14-26(35)22-10-7-6-8-11-22/h6-13,16,18,20,25-27,43H,5,14-15,17,19,21,35H2,1-4H3,(H,37,40)(H,38,42)