20W
Summary
| Name: | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide |
| Formula: | C29 H29 Cl2 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 619.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (2'R,3'R,5'S,6R)-N-(4-aminocarbonyl-2-methoxy-phenyl)-2-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-5-oxidanylidene-spiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidine]-2'-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | UOVSZRTTWLJPHE-HNXAPSNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1NC(=O)[CH]2N[CH](CC(C)(C)C)[C]3([CH]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C[C@H]1[C@]2(c3c(cc(s3)Cl)NC2=O)[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC1C2(c3c(cc(s3)Cl)NC2=O)C(C(N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl |
