(phenylmethyl) (2S)-6-(5-aminocarbonylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide

Systemtic Name: (phenylmethyl) (2S)-6-(5-aminocarbonylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-(5-carbamoylpyridazin-1-ium-1-yl)hexanoate iodide CAS Name: (2S)-6-(5-carbamoyl-1-pyridazin-1-iumyl)-2-(phenylmethoxycarbonylamino)hexanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-6-(5-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-(5-carbamoylpyridazin-1-ium-1-yl)hexanoic acid benzyl ester iodide Formula: C26H29IN4O5 MolecularWeight: 604.43673

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C26H28N4O5.HI/c27-24(31)22-14-15-28-30(17-22)16-8-7-13-23(25(32)34-18-20-9-3-1-4-10-20)29-26(33)35-19-21-11-5-2-6-12-21;/h1-6,9-12,14-15,17,23H,7-8,13,16,18-19H2,(H2-,27,29,31,33);1H/t23-;/m0./s1