A1IYO
Summary
| Name: | (2~{S},4~{R})-~{N}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-4~{H}-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C46 H58 Br F N9 O7 S |
| Formal charge: | 1 |
| Formula weight: | 979.976 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-~{N}-[[2-[2-[2-[4-[(6-bromanyl-3-methyl-5-oxidanylidene-imidazo[1,2-a]quinazolin-2-yl)methyl]piperazin-1-ium-1-yl]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H57BrFN9O7S/c1-28-38(65-27-50-28)29-9-10-30(23-49-40(59)35-22-32(58)26-56(35)42(61)39(45(2,3)4)51-43(62)46(48)11-12-46)36(21-29)64-20-19-63-18-17-54-13-15-55(16-14-54)24-31-25-57-34-8-6-7-33(47)37(34)41(60)52-44(57)53(31)5/h6-10,21,25,27,32,35,39,58H,11-20,22-24,26H2,1-5H3,(H,49,59)(H,51,62)/p+1/t32-,35+,39-/m1/s1 |
| InChIKey | InChI | 1.06 | AFAQQYLJIDYMCN-MNYREFGISA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4 |
| SMILES | CACTVS | 3.385 | CN1C(=CN2C1=NC(=O)c3c(Br)cccc23)CN4CC[NH+](CCOCCOc5cc(ccc5CNC(=O)[CH]6C[CH](O)CN6C(=O)[CH](NC(=O)C7(F)CC7)C(C)(C)C)c8scnc8C)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(c(c2)OCCOCC[NH+]3CCN(CC3)CC4=CN5c6cccc(c6C(=O)N=C5N4C)Br)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O |
