DJS
Summary
| Name: | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide |
| Formula: | C24 H34 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 474.616 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-[[(2~{S})-butan-2-yl]amino]-6-methylsulfonyl-~{N}-[(1~{R},2~{S})-1-oxidanyl-3-phenyl-1-[(2~{R})-pyrrolidin-2-yl]propan-2-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(S(C)(=O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc(n3)NC(CC)C |
| InChI | InChI | 1.03 | InChI=1S/C24H34N4O4S/c1-4-16(2)26-21-14-18(15-22(28-21)33(3,31)32)24(30)27-20(13-17-9-6-5-7-10-17)23(29)19-11-8-12-25-19/h5-7,9-10,14-16,19-20,23,25,29H,4,8,11-13H2,1-3H3,(H,26,28)(H,27,30)/t16-,19+,20-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | CNZLAHITQXPOEJ-YLTWVVNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3 |
| SMILES | CACTVS | 3.385 | CC[CH](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3CCCN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@H](C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H]([C@H]3CCCN3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)NC(Cc2ccccc2)C(C3CCCN3)O |
