PRD_000416
Summary
| Name: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide |
| Synonyms: | CP-81,282 |
| Formula: | C32 H49 F2 N5 O7 |
| Formal charge: | 0 |
| Fomular weight: | 653.758 |
| Component type: | peptide-like |
| Polymer sequences: | MOR, PHE, NLE, CHF, NME |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000288 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylamino)-4-oxobutyl]-L-norleucinamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-3,3-dihydroxy-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 | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC |
| SMILES | CACTVS | 3.341 | CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(O)(O)C(F)(F)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C32H49F2N5O7/c1-3-4-15-24(27(40)38-26(21-23-13-9-6-10-14-23)32(44,45)31(33,34)29(42)35-2)36-28(41)25(20-22-11-7-5-8-12-22)37-30(43)39-16-18-46-19-17-39/h5,7-8,11-12,23-26,44-45H,3-4,6,9-10,13-21H2,1-2H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t24-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | IPZOKQNUWWOCTK-GSDHBNRESA-N |
