4-[4-[[(6aR)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-[[2-[[2-[2-[4-[[(6aR)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]ethylamino]-2-oxidanylidene-ethyl]carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide

Systemtic Name: 4-[4-[[(6aR)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-[[2-[[2-[2-[4-[[(6aR)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]ethylamino]-2-oxidanylidene-ethyl]carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide Openeye Name: 4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-[[2-[[2-[2-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]ethylamino]-2-oxo-ethyl]carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide CAS Name: 4-[[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-oxobutyl]amino]-N-[2-[[[2-[[[2-[2-[[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-1-oxobutyl]amino]ethylamino]-2-oxoethyl]amino]-oxomethyl]-1-methyl-4-imidazolyl]amino]-oxomethyl]-1-methyl-4-imidazolyl]-1-methyl-2-imidazolecarboxamide IUPAC Name: 4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-[[2-[[2-[2-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]ethylamino]-2-oxoethyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide Traditional Name: 4-[4-[[(6aR)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[2-[[2-[[2-[2-[4-[[(6aR)-11-keto-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]ethylamino]-2-keto-ethyl]carbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide Formula: C53H62N16O12 MolecularWeight: 1115.15938

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCC(=O)NCCNC(=O)CCCOC4=C(C=C5C(=C4)N=CC6CCCN6C5=O)OC)C)C)NC(=O)CCCOC7=C(C=C8C(=C7)N=CC9CCCN9C8=O)OC

Isomeric SMILES

CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCC(=O)NCCNC(=O)CCCOC4=C(C=C5C(=C4)N=C[C@H]6CCCN6C5=O)OC)C)C)NC(=O)CCCOC7=C(C=C8C(=C7)N=C[C@H]9CCCN9C8=O)OC

InChI

InChI=1S/C53H62N16O12/c1-65-28-41(61-46(65)49(73)58-26-45(72)55-15-14-54-43(70)12-8-18-80-38-22-34-32(20-36(38)78-4)52(76)68-16-6-10-30(68)24-56-34)63-51(75)48-62-42(29-67(48)3)64-50(74)47-60-40(27-66(47)2)59-44(71)13-9-19-81-39-23-35-33(21-37(39)79-5)53(77)69-17-7-11-31(69)25-57-35/h20-25,27-31H,6-19,26H2,1-5H3,(H,54,70)(H,55,72)(H,58,73)(H,59,71)(H,63,75)(H,64,74)/t30-,31-/m1/s1