9K4
Summary
| Name: | 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide |
| Formula: | C32 H52 F3 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 707.779 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]piperazin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1c(cc(c(F)c1)F)F)(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(C)=O)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C32H52F3N5O9/c1-25(41)37-2-8-44-10-12-46-14-16-48-18-19-49-17-15-47-13-11-45-9-3-38-31(42)24-39-4-6-40(7-5-39)32(43)22-27(36)20-26-21-29(34)30(35)23-28(26)33/h21,23,27H,2-20,22,24,36H2,1H3,(H,37,41)(H,38,42)/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | UFCDLSMAWGWQEO-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F |
| SMILES | CACTVS | 3.385 | CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)CC(Cc2cc(c(cc2F)F)F)N |
