tert-butyl 2-azanyl-5-[bis(azanyl)methylideneamino]-2-[(3-methyl-2-oxidanylidene-1,3-benzothiazol-3-ium-3-yl)carbonyl]pentanoate

Systemtic Name: tert-butyl 2-azanyl-5-[bis(azanyl)methylideneamino]-2-[(3-methyl-2-oxidanylidene-1,3-benzothiazol-3-ium-3-yl)carbonyl]pentanoate Openeye Name: tert-butyl 2-amino-5-guanidino-2-(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-carbonyl)pentanoate CAS Name: 2-amino-5-(diaminomethylideneamino)-2-[(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-yl)-oxomethyl]pentanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-amino-5-(diaminomethylideneamino)-2-(3-methyl-2-oxo-1,3-benzothiazol-3-ium-3-carbonyl)pentanoate Traditional Name: 2-amino-5-guanidino-2-(2-keto-3-methyl-1,3-benzothiazol-3-ium-3-carbonyl)valeric acid tert-butyl ester Formula: C19H28N5O4S+ MolecularWeight: 422.52172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CCCN=C(N)N)(C(=O)[N+]1(C2=CC=CC=C2SC1=O)C)N

Isomeric SMILES

CC(C)(C)OC(=O)C(CCCN=C(N)N)(C(=O)[N+]1(C2=CC=CC=C2SC1=O)C)N

InChI

InChI=1S/C19H28N5O4S/c1-18(2,3)28-15(26)19(22,10-7-11-23-16(20)21)14(25)24(4)12-8-5-6-9-13(12)29-17(24)27/h5-6,8-9H,7,10-11,22H2,1-4H3,(H4,20,21,23)/q+1