0Y7
Summary
Name: | {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid |
Formula: | C23 H25 Cl2 N O4 |
Formal charge: | 0 |
Formula weight: | 450.355 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid |
OpenEye OEToolkits | 1.7.6 | 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-oxidanylbutan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CC3C(=O)N(C(CO)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3 |
InChI | InChI | 1.03 | InChI=1S/C23H25Cl2NO4/c1-2-19(13-27)26-22(14-6-8-17(24)9-7-14)20(15-4-3-5-18(25)10-15)11-16(23(26)30)12-21(28)29/h3-10,16,19-20,22,27H,2,11-13H2,1H3,(H,28,29)/t16-,19+,20-,22-/m1/s1 |
InChIKey | InChI | 1.03 | MUYVUHCWOCMQPD-CJXUKZFBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](CO)N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
SMILES | CACTVS | 3.370 | CC[CH](CO)N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](CO)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CO)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl |