3-[2-[[2-[6-[[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]carbonylamino]hexanoylamino]-6-[6-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoic acid

Systemtic Name: 3-[2-[[2-[6-[[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]carbonylamino]hexanoylamino]-6-[6-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoic acid Openeye Name: 3-[2-[[2-[6-[(4-azido-2,3,5,6-tetrafluoro-benzoyl)amino]hexanoylamino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoic acid CAS Name: 3-[2-[[2-[[6-[[(4-azido-2,3,5,6-tetrafluorophenyl)-oxomethyl]amino]-1-oxohexyl]amino]-1-oxo-6-[[1-oxo-6-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentyl]amino]hexyl]amino]hexyl]amino]ethyldisulfanyl]propanoic acid IUPAC Name: 3-[2-[[2-[6-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]hexanoylamino]-6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propanoic acid Traditional Name: 3-[2-[[2-[6-[(4-azido-2,3,5,6-tetrafluoro-benzoyl)amino]hexanoylamino]-6-[6-[5-(2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoyl]amino]ethyldisulfanyl]propionic acid Formula: C40H58F4N10O8S3 MolecularWeight: 979.139333

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Descriptors Computed from Structure

Canonical SMILES:

C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCC(C(=O)NCCSSCCC(=O)O)NC(=O)CCCCCNC(=O)C3=C(C(=C(C(=C3F)F)N=[N+]=[N-])F)F)NC(=O)N2

Isomeric SMILES

C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)NCCCCC(C(=O)NCCSSCCC(=O)O)NC(=O)CCCCCNC(=O)C3=C(C(=C(C(=C3F)F)N=[N+]=[N-])F)F)NC(=O)N2

InChI

InChI=1S/C40H58F4N10O8S3/c41-32-31(33(42)35(44)37(34(32)43)53-54-45)39(61)48-19-9-2-4-15-29(57)50-24(38(60)49-20-22-65-64-21-16-30(58)59)11-7-10-18-47-27(55)13-3-1-8-17-46-28(56)14-6-5-12-26-36-25(23-63-26)51-40(62)52-36/h24-26,36H,1-23H2,(H,46,56)(H,47,55)(H,48,61)(H,49,60)(H,50,57)(H,58,59)(H2,51,52,62)