tert-butyl 3-[[4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonylamino]propanoate

Systemtic Name: tert-butyl 3-[[4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonylamino]propanoate Openeye Name: tert-butyl 3-[[4-[carbamimidoyl(chloro)amino]-7-isoquinolyl]sulfonylamino]propanoate CAS Name: 3-[[4-[carbamimidoyl(chloro)amino]-7-isoquinolinyl]sulfonylamino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]propanoate Traditional Name: 3-[[4-[amidino(chloro)amino]-7-isoquinolyl]sulfonylamino]propionic acid tert-butyl ester Formula: C17H22ClN5O4S MolecularWeight: 427.90568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CCNS(=O)(=O)C1=CC2=CN=CC(=C2C=C1)N(C(=N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)CCNS(=O)(=O)C1=CC2=CN=CC(=C2C=C1)N(C(=N)N)Cl

InChI

InChI=1S/C17H22ClN5O4S/c1-17(2,3)27-15(24)6-7-22-28(25,26)12-4-5-13-11(8-12)9-21-10-14(13)23(18)16(19)20/h4-5,8-10,22H,6-7H2,1-3H3,(H3,19,20)