PRD_000378
Summary
| Name: | N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide |
| Formula: | C29 H55 N3 O6 |
| Formal charge: | 0 |
| Fomular weight: | 541.763 |
| Component type: | peptide-like |
| Polymer sequences: | 0AG, LEU, XAO |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(ethoxycarbonyl)-L-leucyl-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide |
| OpenEye OEToolkits | 1.5.0 | ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)CC(C)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |
| SMILES | CACTVS | 3.341 | CCOC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1CCCCC1)[CH](O)[CH](O)CC(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-,25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | OAFXIYWBKGSXMT-WBAQKLHDSA-N |
