PI2
Summary
| Name: | 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-8-YL}-ACETAMIDE |
| Synonyms: | MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2 |
| Formula: | C23 H36 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 448.556 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(8S,11S)-11-{(1R)-1-hydroxy-2-[(3-methylbutyl)amino]ethyl}-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide |
| OpenEye OEToolkits | 1.5.0 | 2-[(3S,6S)-3-[(1R)-1-hydroxy-2-(3-methylbutylamino)ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-6-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(C(O)CNCCC(C)C)Cc2ccc(OCCCC(=O)NC1CC(=O)N)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 |
| SMILES | CACTVS | 3.341 | CC(C)CCNC[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N1)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCNC[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCNCC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C23H36N4O5/c1-15(2)9-10-25-14-20(28)18-12-16-5-7-17(8-6-16)32-11-3-4-22(30)26-19(13-21(24)29)23(31)27-18/h5-8,15,18-20,25,28H,3-4,9-14H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t18-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | SCRDVDSVEKGWGQ-SLFFLAALSA-N |
