A1EPZ
Summary
| Name: | (2~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide |
| Formula: | C21 H33 F3 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 478.506 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H33F3N4O5/c1-11(2)8-14(17(31)26-13(10-29)9-12-6-7-25-16(12)30)27-18(32)15(20(3,4)5)28-19(33)21(22,23)24/h10-15H,6-9H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)(H,28,33)/t12-,13-,14-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | VGGJCVPJPFWPCA-ZQDZILKHSA-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=O |
| 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=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)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=O)NC(=O)C(C(C)(C)C)NC(=O)C(F)(F)F |
