PRD_000423
Summary
| Name: | N-acetyl-L-leucyl-L-alanyl-N-[(1S)-4-(dimethylamino)-1-(fluoroacetyl)-4-oxobutyl]-L-alaninamide |
| Formula: | C22 H38 F N5 O6 |
| Fomular weight: | 487.565 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LEU, ALA, ALA, QMM, CF0 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000295 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-leucyl-L-alanyl-N-[(3R)-6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-fluoranyl-N,N-dimethyl-5-oxidanylidene-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CF)CCC(=O)N(C)C)C)C)CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H38FN5O6/c1-12(2)10-17(26-15(5)29)22(34)25-13(3)20(32)24-14(4)21(33)27-16(18(30)11-23)8-9-19(31)28(6)7/h12-14,16-17H,8-11H2,1-7H3,(H,24,32)(H,25,34)(H,26,29)(H,27,33)/t13-,14-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | XYEKJHZTPIFPEE-NXNVCVFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)CF |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(=O)N(C)C)C(=O)CF)NC(=O)C |
