2-(2-azanylethanoylamino)ethanoyl-[2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbonyl-[(1S)-2-oxidanyl-2-oxidanylidene-1-sulfo-ethyl]-[2-(phenylcarbonylsulfanyl)ethanoyl]azanium

Systemtic Name: 2-(2-azanylethanoylamino)ethanoyl-[2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbonyl-[(1S)-2-oxidanyl-2-oxidanylidene-1-sulfo-ethyl]-[2-(phenylcarbonylsulfanyl)ethanoyl]azanium Openeye Name: [2-[(2-aminoacetyl)amino]acetyl]-(2-benzoylsulfanylacetyl)-(2,5-dioxopyrrolidine-3-carbonyl)-[(1S)-2-hydroxy-2-oxo-1-sulfo-ethyl]ammonium CAS Name: [2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]-[2-(benzoylthio)-1-oxoethyl]-[(2,5-dioxo-3-pyrrolidinyl)-oxomethyl]-[(1S)-2-hydroxy-2-oxo-1-sulfoethyl]ammonium IUPAC Name: [2-[(2-aminoacetyl)amino]acetyl]-(2-benzoylsulfanylacetyl)-(2,5-dioxopyrrolidine-3-carbonyl)-[(1S)-2-hydroxy-2-oxo-1-sulfoethyl]azanium Traditional Name: [2-(benzoylthio)acetyl]-(2,5-diketopyrrolidine-3-carbonyl)-[2-(glycylamino)acetyl]-[(1S)-2-hydroxy-2-keto-1-sulfo-ethyl]ammonium Formula: C20H21N4O12S2+ MolecularWeight: 573.53034

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NC1=O)C(=O)[N+](C(C(=O)O)S(=O)(=O)O)(C(=O)CNC(=O)CN)C(=O)CSC(=O)C2=CC=CC=C2

Isomeric SMILES

C1C(C(=O)NC1=O)C(=O)[N+]([C@H](C(=O)O)S(=O)(=O)O)(C(=O)CNC(=O)CN)C(=O)CSC(=O)C2=CC=CC=C2

InChI

InChI=1S/C20H20N4O12S2/c21-7-13(26)22-8-14(27)24(18(19(31)32)38(34,35)36,17(30)11-6-12(25)23-16(11)29)15(28)9-37-20(33)10-4-2-1-3-5-10/h1-5,11,18H,6-9,21H2,(H3-,22,23,25,26,29,31,32,34,35,36)/p+1/t11?,18-,24?/m0/s1