tert-butyl 2-[[4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonylamino]-3-phenyl-propanoate

Systemtic Name: tert-butyl 2-[[4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonylamino]-3-phenyl-propanoate Openeye Name: tert-butyl 2-[[4-[carbamimidoyl(chloro)amino]-7-isoquinolyl]sulfonylamino]-3-phenyl-propanoate CAS Name: 2-[[4-[carbamimidoyl(chloro)amino]-7-isoquinolinyl]sulfonylamino]-3-phenylpropanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonylamino]-3-phenylpropanoate Traditional Name: 2-[[4-[amidino(chloro)amino]-7-isoquinolyl]sulfonylamino]-3-phenyl-propionic acid tert-butyl ester Formula: C23H26ClN5O4S MolecularWeight: 504.00164

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NS(=O)(=O)C2=CC3=CN=CC(=C3C=C2)N(C(=N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NS(=O)(=O)C2=CC3=CN=CC(=C3C=C2)N(C(=N)N)Cl

InChI

InChI=1S/C23H26ClN5O4S/c1-23(2,3)33-21(30)19(11-15-7-5-4-6-8-15)28-34(31,32)17-9-10-18-16(12-17)13-27-14-20(18)29(24)22(25)26/h4-10,12-14,19,28H,11H2,1-3H3,(H3,25,26)