8E2
Summary
| Name: | Preladenant conjugate PSB-2113 |
| Synonyms: | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate |
| Formula: | C38 H52 N10 O9 |
| Formal charge: | 0 |
| Formula weight: | 792.881 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49) |
| InChIKey | InChI | 1.06 | BIWDHFUPTSCUTC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3ncc4c3nc(N)n5nc(nc45)c6occc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(cc1)N2CCN(CC2)CCn3c4c(cn3)c5nc(nn5c(n4)N)c6ccco6 |
