KDQ
Summary
| Name: | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
| Formula: | C22 H26 Cl N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 479.977 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H26ClN3O5S/c23-19-9-8-17(14-27)18(11-19)12-24-22(29)20-7-4-10-26(20)21(28)13-25-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,25,27H,4,7,10,12-15H2,(H,24,29)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | ZWZCPMJCUATTCO-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | OCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CO)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CO)Cl |
