A1JQY
Summary
| Name: | 1-[(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]-3-[2,2,2-tris(fluoranyl)ethyl]urea |
| Formula: | C26 H36 F3 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 555.59 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(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]-3-[2,2,2-tris(fluoranyl)ethyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H36F3N5O5/c27-26(28,29)15-32-25(39)34-20-13-17-8-5-7-16(12-17)6-3-1-2-4-10-30-24(38)21(35)19(33-23(20)37)14-18-9-11-31-22(18)36/h5,7-8,12,18-21,35H,1-4,6,9-11,13-15H2,(H,30,38)(H,31,36)(H,33,37)(H2,32,34,39)/t18-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | AIUFARATQUNECP-XSDIEEQYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)NCC(F)(F)F |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](C[CH]2CCNC2=O)NC(=O)[CH](Cc3cccc(CCCCCCNC1=O)c3)NC(=O)NCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c1)C[C@@H](C(=O)N[C@H]([C@H](C(=O)NCCCCCC2)O)C[C@@H]3CCNC3=O)NC(=O)NCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c1)CC(C(=O)NC(C(C(=O)NCCCCCC2)O)CC3CCNC3=O)NC(=O)NCC(F)(F)F |
