D99
Summary
| Name: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid |
| Formula: | C28 H34 Cl2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 549.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (3R)-1-[4-[[4-chloro-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]phenyl]-(2,2-dimethylpropyl)amino]-4-oxo-butanoyl]piperidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCC(C(=O)O)C1)CCC(=O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl |
| SMILES | CACTVS | 3.370 | CC(C)(C)CN(C(=O)CCC(=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH](O)c3ccccc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)CN(c1ccc(cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCC[C@H](C3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCCC(C3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H34Cl2N2O5/c1-28(2,3)17-32(25(34)13-12-24(33)31-14-6-7-18(16-31)27(36)37)23-11-10-19(29)15-21(23)26(35)20-8-4-5-9-22(20)30/h4-5,8-11,15,18,26,35H,6-7,12-14,16-17H2,1-3H3,(H,36,37)/t18-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | SGSZXPGOMQXFLD-WXTAPIANSA-N |
