EXH
Summary
| Name: | (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C24 H31 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 490.591 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{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/C24H31FN4O4S/c1-13-20(34-12-27-13)16-8-6-15(7-9-16)10-26-22(32)19-18(25)17(31)11-29(19)23(33)21(24(3,4)5)28-14(2)30/h6-9,12,17-19,21,31H,10-11H2,1-5H3,(H,26,32)(H,28,30)/t17-,18-,19-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | MNNVXLLCYGGFOQ-VNYTWHDVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H]([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=O)C(C(C)(C)C)NC(=O)C)O)F |
