A1H1R
Summary
| Name: | ethyl 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carboxylate |
| Formula: | C39 H40 N8 O8 S |
| Formal charge: | 0 |
| Formula weight: | 780.849 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ethyl 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H40N8O8S/c1-5-54-39(52)35-43-33(21-46(35)3)44-37(50)32-15-22-14-23(10-11-31(22)56-32)42-36(49)28-16-24(20-45(28)2)41-34(48)9-7-13-55-30-18-27-26(17-29(30)53-4)38(51)47-12-6-8-25(47)19-40-27/h10-11,14-21,25H,5-9,12-13H2,1-4H3,(H,41,48)(H,42,49)(H,44,50)/t25-/m1/s1 |
| InChIKey | InChI | 1.06 | FOOOXHGRWPRUKF-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1nc(NC(=O)c2sc3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)cn4C)cc3c2)cn1C |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1nc(NC(=O)c2sc3ccc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[CH]7CCCN7C(=O)c6cc5OC)cn4C)cc3c2)cn1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1nc(cn1C)NC(=O)c2cc3cc(ccc3s2)NC(=O)c4cc(cn4C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1nc(cn1C)NC(=O)c2cc3cc(ccc3s2)NC(=O)c4cc(cn4C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C=N6 |
