D5W
Summary
| Name: | (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide |
| Formula: | C22 H28 Cl2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 479.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S})-2-[[(2~{S})-2-[3,5-bis(chloranyl)phenyl]-2-(dimethylamino)ethanoyl]amino]-~{N}-[[2-(iminomethyl)pyrimidin-4-yl]methyl]-3-methyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11-/t13-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | XBUAFLLXSYLZPV-BFFNQEOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2 |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](N(C)C)c1cc(Cl)cc(Cl)c1)C(=O)NCc2ccnc(C=N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C\c1nccc(n1)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cc(cc(c2)Cl)Cl)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C |
