[(2S,4R)-1-[(E,4R)-4-azaniumyl-5-sulfanyl-pent-2-enyl]-4-phenyl-pyrrolidin-2-yl]carbonyl-[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]azanium; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [(2S,4R)-1-[(E,4R)-4-azaniumyl-5-sulfanyl-pent-2-enyl]-4-phenyl-pyrrolidin-2-yl]carbonyl-[(2S)-1-methoxy-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]azanium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [(2S,4R)-1-[(E,4R)-4-azaniumyl-5-sulfanyl-pent-2-enyl]-4-phenyl-pyrrolidine-2-carbonyl]-[(1S)-1-methoxycarbonyl-3-methylsulfanyl-propyl]ammonium; 2,2,2-trifluoroacetate CAS Name: [[(2S,4R)-1-[(E,4R)-4-ammonio-5-mercaptopent-2-enyl]-4-phenyl-2-pyrrolidinyl]-oxomethyl]-[(2S)-1-methoxy-4-(methylthio)-1-oxobutan-2-yl]ammonium; 2,2,2-trifluoroacetate IUPAC Name: [(2S,4R)-1-[(E,4R)-4-azaniumyl-5-sulfanylpent-2-enyl]-4-phenylpyrrolidine-2-carbonyl]-[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]azanium; 2,2,2-trifluoroacetate Traditional Name: [(2S,4R)-1-[(E,4R)-4-ammonio-5-mercapto-pent-2-enyl]-4-phenyl-prolyl]-[(1S)-1-carbomethoxy-3-(methylthio)propyl]ammonium; 2,2,2-trifluoroacetate Formula: C26H35F6N3O7S2 MolecularWeight: 679.692419

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)[NH2+]C(=O)C1CC(CN1CC=CC(CS)[NH3+])C2=CC=CC=C2.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

COC(=O)[C@H](CCSC)[NH2+]C(=O)[C@@H]1C[C@@H](CN1C/C=C/[C@H](CS)[NH3+])C2=CC=CC=C2.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C22H33N3O3S2.2C2HF3O2/c1-28-22(27)19(10-12-30-2)24-21(26)20-13-17(16-7-4-3-5-8-16)14-25(20)11-6-9-18(23)15-29;2*3-2(4,5)1(6)7/h3-9,17-20,29H,10-15,23H2,1-2H3,(H,24,26);2*(H,6,7)/b9-6+;;/t17-,18+,19-,20-;;/m0../s1