tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-3-phenyl-propanoate

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-3-phenyl-propanoate Openeye Name: tert-butyl 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]-3-phenyl-propanoate CAS Name: 2-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]-3-phenylpropanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-3-phenylpropanoate Traditional Name: 2-[(4-chloro-1-guanidino-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=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C(CC1=CC=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C23H26ClN5O4S/c1-23(2,3)33-21(30)19(11-14-7-5-4-6-8-14)29-34(31,32)15-9-10-16-17(12-15)20(28-22(25)26)27-13-18(16)24/h4-10,12-13,19,29H,11H2,1-3H3,(H4,25,26,27,28)