3FU
Summary
| Name: | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide |
| Formula: | C22 H28 Cl2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 479.403 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3S)-2-[[(2R)-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 |
| SMILES | ACDLabs | 12.01 | Clc1cc(cc(Cl)c1)C(N(C)C)C(=O)NC(C(=O)NCc2nc(ncc2)C=[N@H])C(C)CC |
| 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-GKZFGAONSA-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 | 1.7.6 | [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 | 1.7.6 | CCC(C)C(C(=O)NCc1ccnc(n1)C=N)NC(=O)C(c2cc(cc(c2)Cl)Cl)N(C)C |
