1OY
Summary
| Name: | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide |
| Formula: | C27 H31 Cl2 F2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 554.456 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4R,5S)-N-[(3S)-3,4-bis(oxidanyl)butyl]-3-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-fluoranyl-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1F)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2F |
| InChI | InChI | 1.03 | InChI=1S/C27H31Cl2F2N3O3/c1-26(2,3)12-21-27(14-32,18-8-7-15(28)11-20(18)30)22(17-5-4-6-19(29)23(17)31)24(34-21)25(37)33-10-9-16(36)13-35/h4-8,11,16,21-22,24,34-36H,9-10,12-13H2,1-3H3,(H,33,37)/t16-,21-,22-,24+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | MSOWFEGZEMCNQZ-UIHIWPSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[C@H](O)CO |
| SMILES | CACTVS | 3.370 | CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]1(C#N)c3ccc(Cl)cc3F)C(=O)NCC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2F)Cl)(C#N)c3ccc(cc3F)Cl |
