PRD_000564
Summary
| Name: | N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide |
| Formula: | C37 H58 N6 O6 |
| Formal charge: | 0 |
| Fomular weight: | 682.893 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, PHE, HIS, MP0 |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_001008 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide |
| OpenEye OEToolkits | 1.7.0 | tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.370 | CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30+,31+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | REDPJRNIRCVACW-UGMRNKNYSA-N |
