A1D7G
Summary
| Name: | (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide |
| Formula: | C21 H34 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 477.521 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H34F3N5O4/c1-11(2)8-14(17(31)27-13(10-25)9-12-6-7-26-16(12)30)28-18(32)15(20(3,4)5)29-19(33)21(22,23)24/h10-15,25H,6-9H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)(H,29,33)/b25-10+/t12-,13-,14-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | UQLZNORHIDZONY-GPRSWPIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NC(=O)C(F)(F)F |
