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

Systemtic Name: (phenylmethyl) (2S)-5-(4-aminocarbonylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-5-(4-carbamoylpyridazin-1-ium-1-yl)pentanoate iodide CAS Name: (2S)-5-(4-carbamoyl-1-pyridazin-1-iumyl)-2-(phenylmethoxycarbonylamino)pentanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-5-(4-carbamoylpyridazin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-5-(4-carbamoylpyridazin-1-ium-1-yl)valeric acid benzyl ester iodide Formula: C25H27IN4O5 MolecularWeight: 590.41015

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H26N4O5.HI/c26-23(30)21-13-15-29(27-16-21)14-7-12-22(24(31)33-17-19-8-3-1-4-9-19)28-25(32)34-18-20-10-5-2-6-11-20;/h1-6,8-11,13,15-16,22H,7,12,14,17-18H2,(H2-,26,28,30,32);1H/t22-;/m0./s1