[4-(1-oxidanylidene-2H-isoquinolin-3-yl)phenyl] 2-azanyl-5-[bis(azanyl)methylideneamino]pentanoate

Systemtic Name: [4-(1-oxidanylidene-2H-isoquinolin-3-yl)phenyl] 2-azanyl-5-[bis(azanyl)methylideneamino]pentanoate Openeye Name: [4-(1-oxo-2H-isoquinolin-3-yl)phenyl] 2-amino-5-guanidino-pentanoate CAS Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid [4-(1-oxo-2H-isoquinolin-3-yl)phenyl] ester IUPAC Name: [4-(1-oxo-2H-isoquinolin-3-yl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate Traditional Name: 2-amino-5-guanidino-valeric acid [4-(1-keto-2H-isoquinolin-3-yl)phenyl] ester Formula: C21H23N5O3 MolecularWeight: 393.43902

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=C(NC2=O)C3=CC=C(C=C3)OC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C1=CC=C2C(=C1)C=C(NC2=O)C3=CC=C(C=C3)OC(=O)C(CCCN=C(N)N)N

InChI

InChI=1S/C21H23N5O3/c22-17(6-3-11-25-21(23)24)20(28)29-15-9-7-13(8-10-15)18-12-14-4-1-2-5-16(14)19(27)26-18/h1-2,4-5,7-10,12,17H,3,6,11,22H2,(H,26,27)(H4,23,24,25)