35T
Summary
| Name: | {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid |
| Formula: | C29 H34 Cl2 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 593.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-pyrrolidin-1-ylsulfonyl-ethyl]-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N1CCCC1)CC(N4C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C4c3ccc(Cl)cc3)C5CC5 |
| InChI | InChI | 1.03 | InChI=1S/C29H34Cl2N2O5S/c1-29(17-26(34)35)16-24(21-5-4-6-23(31)15-21)27(20-9-11-22(30)12-10-20)33(28(29)36)25(19-7-8-19)18-39(37,38)32-13-2-3-14-32/h4-6,9-12,15,19,24-25,27H,2-3,7-8,13-14,16-18H2,1H3,(H,34,35)/t24-,25-,27-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | JHVUPAFRBHMUAB-GCMXZSHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O |
| SMILES | CACTVS | 3.385 | C[C]1(C[CH]([CH](N([CH](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(CC(C(N(C1=O)C(CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O |
