PRD_001244
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide |
| Formula: | C35 H52 N4 O6 |
| Formal charge: | 0 |
| Fomular weight: | 624.811 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, LEU, LEU, 3E3 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-leucyl-N-{(2S,3S)-1-[(2,4-dimethylphenyl)amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl}-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2,4-dimethylphenyl)amino]-5-methyl-2-oxidanyl-1-oxidanylidene-hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1C)C)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C35H52N4O6/c1-21(2)16-28(31(40)34(43)36-27-15-14-24(7)19-25(27)8)37-32(41)29(17-22(3)4)38-33(42)30(18-23(5)6)39-35(44)45-20-26-12-10-9-11-13-26/h9-15,19,21-23,28-31,40H,16-18,20H2,1-8H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t28-,29-,30-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | XNTRDXDHYHIHKK-ORYMTKCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccc(C)cc2C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)Nc2ccc(C)cc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)NC(=O)[C@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(c(c1)C)NC(=O)C(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O |
