ethyl 2-[2-(3-azanylisoquinolin-1-yl)ethynyl-[phenylcarbonyl(phenylsulfonyl)amino]amino]propanoate

Systemtic Name: ethyl 2-[2-(3-azanylisoquinolin-1-yl)ethynyl-[phenylcarbonyl(phenylsulfonyl)amino]amino]propanoate Openeye Name: ethyl 2-[2-(3-amino-1-isoquinolyl)ethynyl-[benzenesulfonyl(benzoyl)amino]amino]propanoate CAS Name: 2-[2-(3-amino-1-isoquinolinyl)ethynyl-[benzenesulfonyl(benzoyl)amino]amino]propanoic acid ethyl ester IUPAC Name: ethyl 2-[2-(3-aminoisoquinolin-1-yl)ethynyl-[benzenesulfonyl(benzoyl)amino]amino]propanoate Traditional Name: 2-[2-(3-amino-1-isoquinolyl)ethynyl-[benzoyl(besyl)amino]amino]propionic acid ethyl ester Formula: C29H26N4O5S MolecularWeight: 542.60554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)N(C#CC1=NC(=CC2=CC=CC=C21)N)N(C(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C(C)N(C#CC1=NC(=CC2=CC=CC=C21)N)N(C(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H26N4O5S/c1-3-38-29(35)21(2)32(19-18-26-25-17-11-10-14-23(25)20-27(30)31-26)33(28(34)22-12-6-4-7-13-22)39(36,37)24-15-8-5-9-16-24/h4-17,20-21H,3H2,1-2H3,(H2,30,31)