PRD_000258
Summary
| Name: | N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide |
| Formula: | C33 H47 N5 O7 |
| Formal charge: | 0 |
| Fomular weight: | 625.756 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ABU, LEU, PHE, EMR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000131 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-phenylmethoxycarbonylamino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3 |
| InChI | InChI | 1.03 | InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | XQSMAYNMHYYWCR-ULNSLHSMSA-N |
