PRD_000260
Summary
| Name: | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide |
| Synonyms: | N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE |
| Formula: | C22 H32 N4 O6 |
| Formal charge: | 0 |
| Fomular weight: | 448.513 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, ALA, PRO, APE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | [(1R)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]carbamic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)OC(C)(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)NC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)NC(=O)O)NC(=O)OC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | YLCJIHHAPKJGHH-BHYGNILZSA-N |
