PRD_000565
Summary
| Name: | N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2 -yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide |
| Synonyms: | CP-81,198 |
| Formula: | C32 H49 F2 N5 O6 |
| Formal charge: | 0 |
| Fomular weight: | 637.758 |
| Component type: | peptide-like |
| Polymer sequences: | MOR, PHE, NLE, MI0 |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001008 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-{[(2S)-1-{[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino}-1-oxohexan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(F)(F)C(=O)NC |
| SMILES | CACTVS | 3.370 | CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(F)(F)C(=O)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C(C(=O)NC)(F)F)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCC(C(=O)NC(CC1CCCCC1)C(C(C(=O)NC)(F)F)O)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | ZUBYZUAWOJPWQU-YIPNQBBMSA-N |
