(phenylmethyl) (2S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate iodide

Systemtic Name: (phenylmethyl) (2S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-5-(3-carbamoylpyridin-1-ium-1-yl)pentanoate iodide CAS Name: (2S)-5-(3-carbamoyl-1-pyridin-1-iumyl)-2-(phenylmethoxycarbonylamino)pentanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-5-(3-carbamoylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)pentanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-5-(3-carbamoylpyridin-1-ium-1-yl)valeric acid benzyl ester iodide Formula: C26H28IN3O5 MolecularWeight: 589.42209

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C26H27N3O5.HI/c27-24(30)22-13-7-15-29(17-22)16-8-14-23(25(31)33-18-20-9-3-1-4-10-20)28-26(32)34-19-21-11-5-2-6-12-21;/h1-7,9-13,15,17,23H,8,14,16,18-19H2,(H2-,27,28,30,32);1H/t23-;/m0./s1