X5C
Summary
| Name: | N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide |
| Synonyms: | proteasome inhibitor CP-17 |
| Formula: | C45 H56 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 776.963 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-1-[(2~{S},3~{R},5~{S},6~{R})-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C45H56N6O6/c1-5-6-8-21-41(54)48-37(23-31-25-46-35-19-13-11-17-33(31)35)42(55)49-38(24-32-26-47-36-20-14-12-18-34(32)36)43(56)50-40(22-30-15-9-7-10-16-30)45(4)44(3,28-53)51-39(27-52)29(2)57-45/h7,9-20,25-27,29,37-40,46-47,51,53H,5-6,8,21-24,28H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t29-,37+,38+,39-,40+,44-,45+/m1/s1 |
| InChIKey | InChI | 1.06 | CAPIPKYPZCWPIP-WTXFIQMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C)[C@H](N[C@]6(C)CO)C=O |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[C]6(C)CO)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C)C=O)(C)CO)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C)CO)C |
