A1EZP
Summary
| Name: | 3-[3-[[2-[(2-chlorophenyl)amino]-5-[[(1~{S})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid |
| Formula: | C27 H32 Cl N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 570.106 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[[2-[(2-chlorophenyl)amino]-5-[[(1~{S})-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H32ClN7O3S/c1-2-21(18-9-4-3-5-10-18)33-25(38)19-17-32-26(34-22-12-7-6-11-20(22)28)35-24(19)29-14-8-15-30-27(39)31-16-13-23(36)37/h3-7,9-12,17,21H,2,8,13-16H2,1H3,(H,33,38)(H,36,37)(H2,30,31,39)(H2,29,32,34,35)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | JKUFINLZPLTWFZ-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(O)=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CC[CH](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(O)=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](c1ccccc1)NC(=O)c2cnc(nc2NCCCNC(=S)NCCC(=O)O)Nc3ccccc3Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(c1ccccc1)NC(=O)c2cnc(nc2NCCCNC(=S)NCCC(=O)O)Nc3ccccc3Cl |
