(phenylmethyl) (2S)-4-(5-aminocarbonylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide

Systemtic Name: (phenylmethyl) (2S)-4-(5-aminocarbonylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-4-(5-carbamoylpyridazin-1-ium-1-yl)butanoate iodide CAS Name: (2S)-4-(5-carbamoyl-1-pyridazin-1-iumyl)-2-(phenylmethoxycarbonylamino)butanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-4-(5-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)butanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-4-(5-carbamoylpyridazin-1-ium-1-yl)butyric acid benzyl ester iodide Formula: C24H25IN4O5 MolecularWeight: 576.38357

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(CC[N+]2=NC=CC(=C2)C(=O)N)NC(=O)OCC3=CC=CC=C3.[I-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CC[N+]2=NC=CC(=C2)C(=O)N)NC(=O)OCC3=CC=CC=C3.[I-]

InChI

InChI=1S/C24H24N4O5.HI/c25-22(29)20-11-13-26-28(15-20)14-12-21(23(30)32-16-18-7-3-1-4-8-18)27-24(31)33-17-19-9-5-2-6-10-19;/h1-11,13,15,21H,12,14,16-17H2,(H2-,25,27,29,31);1H/t21-;/m0./s1