A1IFK
Summary
| Name: | tert-butyl 4-[2-[[(2S)-1-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate |
| Synonyms: | epoxyketone inhibitor 13 |
| Formula: | C47 H70 N6 O11 |
| Formal charge: | 0 |
| Formula weight: | 895.092 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 4-[2-[[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-2-cyclohexyl-1-[(2~{R},3~{S},6~{R},7~{S})-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H70N6O11/c1-32-38(28-54)48-31-46(5,59)47(60,63-32)40(26-33-13-9-7-10-14-33)51-42(56)37(25-34-17-19-36(61-6)20-18-34)50-43(57)39(30-62-29-35-15-11-8-12-16-35)49-41(55)27-52-21-23-53(24-22-52)44(58)64-45(2,3)4/h8,11-12,15-20,28,32-33,37-40,48,59-60H,7,9-10,13-14,21-27,29-31H2,1-6H3,(H,49,55)(H,50,57)(H,51,56)/t32-,37+,38-,39+,40+,46-,47+/m1/s1 |
| InChIKey | InChI | 1.06 | FDFHFRDWGTWFBD-WFEKHOLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)[CH](COCc2ccccc2)NC(=O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[CH](CC4CCCCC4)[C]5(O)O[CH](C)[CH](NC[C]5(C)O)C=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](COCc4ccccc4)NC(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(NCC(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(COCc4ccccc4)NC(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C=O |
