A1JTV
Summary
| Name: | (2~{S})-3,3-dimethyl-~{N}-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanamide |
| Synonyms: | RK-491 |
| Formula: | C31 H44 F3 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 639.706 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3,3-dimethyl-~{N}-[(3~{S},6~{S},7~{R})-7-oxidanyl-4,8-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-5,9-diazabicyclo[14.3.1]icosa-1(19),16(20),17-trien-3-yl]-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H44F3N5O6/c1-30(2,3)24(39-29(45)31(32,33)34)28(44)38-22-16-19-11-8-10-18(15-19)9-6-4-5-7-13-35-27(43)23(40)21(37-26(22)42)17-20-12-14-36-25(20)41/h8,10-11,15,20-24,40H,4-7,9,12-14,16-17H2,1-3H3,(H,35,43)(H,36,41)(H,37,42)(H,38,44)(H,39,45)/t20-,21-,22-,23+,24+/m0/s1 |
| InChIKey | InChI | 1.06 | MIMWTYDWZWDXBX-ZROJVYTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H]1Cc2cccc(CCCCCCNC(=O)[C@H](O)[C@H](C[C@@H]3CCNC3=O)NC1=O)c2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH]1Cc2cccc(CCCCCCNC(=O)[CH](O)[CH](C[CH]3CCNC3=O)NC1=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)CCCCCCNC(=O)[C@@H]([C@@H](NC1=O)C[C@@H]3CCNC3=O)O)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)NC1Cc2cccc(c2)CCCCCCNC(=O)C(C(NC1=O)CC3CCNC3=O)O)NC(=O)C(F)(F)F |
