2SW
Summary
| Name: | [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid |
| Formula: | C28 H35 Cl2 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 568.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC3(C(=O)N(C(CS(=O)(=O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C |
| InChI | InChI | 1.03 | InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1 |
| InChIKey | InChI | 1.03 | AXQMSOFCQLTJGV-ZJTSJXPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.385 | CC[CH](C[S](=O)(=O)C(C)(C)C)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CS(=O)(=O)C(C)(C)C)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
