A1IFL
Summary
| Name: | (2S)-N-[(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]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide |
| Synonyms: | epoxyketone inhibitor 42 |
| Formula: | C36 H57 N5 O10 |
| Formal charge: | 0 |
| Formula weight: | 719.865 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(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]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H57N5O10/c1-24-30(22-43)37-23-35(2,47)36(48,51-24)31(20-25-7-5-4-6-8-25)40-34(46)29(19-26-9-11-27(49-3)12-10-26)39-33(45)28(13-16-42)38-32(44)21-41-14-17-50-18-15-41/h9-12,22,24-25,28-31,37,42,47-48H,4-8,13-21,23H2,1-3H3,(H,38,44)(H,39,45)(H,40,46)/t24-,28+,29+,30-,31+,35-,36+/m1/s1 |
| InChIKey | InChI | 1.06 | QYIOHDOWDBWIOM-HFFQPBMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH](C)[CH](NC[C]4(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](CCO)NC(=O)CN4CCOCC4)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(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O |
