(phenylmethyl) (2S)-6-(3-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide

Systemtic Name: (phenylmethyl) (2S)-6-(3-aminocarbonylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide Openeye Name: benzyl (2S)-2-(benzyloxycarbonylamino)-6-(3-carbamoylpyridin-1-ium-1-yl)hexanoate iodide CAS Name: (2S)-6-(3-carbamoyl-1-pyridin-1-iumyl)-2-(phenylmethoxycarbonylamino)hexanoic acid (phenylmethyl) ester iodide IUPAC Name: benzyl (2S)-6-(3-carbamoylpyridin-1-ium-1-yl)-2-(phenylmethoxycarbonylamino)hexanoate iodide Traditional Name: (2S)-2-(benzyloxycarbonylamino)-6-(3-carbamoylpyridin-1-ium-1-yl)hexanoic acid benzyl ester iodide Formula: C27H30IN3O5 MolecularWeight: 603.44867

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C27H29N3O5.HI/c28-25(31)23-14-9-17-30(18-23)16-8-7-15-24(26(32)34-19-21-10-3-1-4-11-21)29-27(33)35-20-22-12-5-2-6-13-22;/h1-6,9-14,17-18,24H,7-8,15-16,19-20H2,(H2-,28,29,31,33);1H/t24-;/m0./s1