PI4
Summary
| Name: | 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE |
| Synonyms: | MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4 |
| Formula: | C28 H43 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 545.671 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-1-{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-tert-butylpiperidine-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (1S,2S)-1-[(2R)-2-[(3S,6S)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxy-ethyl]-N-tert-butyl-piperidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C)(C)C)C1N(CCCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3 |
| SMILES | CACTVS | 3.341 | CC(C)(C)NC(=O)[CH]1CCCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)NC(=O)[C@@H]1CCCC[N@]1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)NC(=O)C1CCCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | GHEDXAXQQMZPLE-CWBXHPNXSA-N |
