6-azanyl-N-[1-(1,3-benzothiazol-2-yl)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-5-oxidanylidene-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide

Systemtic Name: 6-azanyl-N-[1-(1,3-benzothiazol-2-yl)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-5-oxidanylidene-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide Openeye Name: 6-amino-N-[1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide CAS Name: 6-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide IUPAC Name: 6-amino-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide Traditional Name: 6-amino-N-[1-(1,3-benzothiazole-2-carbonyl)-4-guanidino-butyl]-6-benzyl-5-keto-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide Formula: C28H34N8O3S MolecularWeight: 562.68636

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Descriptors Computed from Structure

Canonical SMILES:

C1CN2CCC(C(=O)N2C1C(=O)NC(CCCN=C(N)N)C(=O)C3=NC4=CC=CC=C4S3)(CC5=CC=CC=C5)N

Isomeric SMILES

C1CN2CCC(C(=O)N2C1C(=O)NC(CCCN=C(N)N)C(=O)C3=NC4=CC=CC=C4S3)(CC5=CC=CC=C5)N

InChI

InChI=1S/C28H34N8O3S/c29-27(30)32-14-6-10-20(23(37)25-34-19-9-4-5-11-22(19)40-25)33-24(38)21-12-15-35-16-13-28(31,26(39)36(21)35)17-18-7-2-1-3-8-18/h1-5,7-9,11,20-21H,6,10,12-17,31H2,(H,33,38)(H4,29,30,32)