9BW
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C26 H34 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 498.638 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H34N4O4S/c1-15-21(35-14-28-15)17-7-5-16(6-8-17)12-27-24(33)20-11-19(31)13-30(20)25(34)22(26(2,3)4)29-23(32)18-9-10-18/h5-8,14,18-20,22,31H,9-13H2,1-4H3,(H,27,33)(H,29,32)/t19-,20+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | TXHVAXXHWXOMKR-RZUBCFFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4CC4)C(C)(C)C)cc2 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4CC4)C(C)(C)C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4CC4)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4CC4)O |
