(2S)-N-[(2S)-1-[(2S)-2-[6-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]carbamothioylamino]hexylcarbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-1-[(2S)-2-[6-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]carbamothioylamino]hexylcarbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide Openeye Name: (2S)-N-[(1S)-2-[(2S)-2-[6-[(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexylcarbamoyl]pyrrolidin-1-yl]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]-5-oxo-pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-1-[(2S)-2-[[6-[[[(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)amino]-sulfanylidenemethyl]amino]hexylamino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexylcarbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide Traditional Name: (2S)-N-[(1S)-2-[(2S)-2-[6-[(3',6'-dihydroxy-3-keto-spiro[phthalan-1,9'-xanthene]-5-yl)thiocarbamoylamino]hexylcarbamoyl]pyrrolidino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]-5-keto-pyrrolidine-2-carboxamide Formula: C43H46N8O9S MolecularWeight: 850.93854

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)NCCCCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)NCCCCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O

InChI

InChI=1S/C43H46N8O9S/c52-26-8-11-30-35(20-26)59-36-21-27(53)9-12-31(36)43(30)29-10-7-24(18-28(29)41(58)60-43)48-42(61)46-16-4-2-1-3-15-45-39(56)34-6-5-17-51(34)40(57)33(19-25-22-44-23-47-25)50-38(55)32-13-14-37(54)49-32/h7-12,18,20-23,32-34,52-53H,1-6,13-17,19H2,(H,44,47)(H,45,56)(H,49,54)(H,50,55)(H2,46,48,61)/t32-,33-,34-/m0/s1