5T9
Summary
| Name: | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide |
| Formula: | C25 H29 Cl2 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 582.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | FIOCGZWDGDSHLA-LPHCSBGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N |
| SMILES | CACTVS | 3.385 | COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C\C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CNC3)c4ccc(cn4)Cl)S(c5ccc(cc5Cl)OC)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | COc1ccc(c(c1)Cl)S(C2CC(N(C2)C(=O)C3(CNC3)c4ccc(cn4)Cl)C(=O)NC5(CC5)C=N)(O)O |
