E4J
Summary
| Name: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide |
| Formula: | C28 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 498.657 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 2-(butylamino)-~{N}-[(2~{S},3~{S},5~{R})-6-(butylamino)-5-methyl-3-oxidanyl-6-oxidanylidene-1-phenyl-hexan-2-yl]-6-methoxy-pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Cc1ccccc1)(NC(c2cc(NCCCC)nc(c2)OC)=O)C(O)CC(C(NCCCC)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H42N4O4/c1-5-7-14-29-25-18-22(19-26(32-25)36-4)28(35)31-23(17-21-12-10-9-11-13-21)24(33)16-20(3)27(34)30-15-8-6-2/h9-13,18-20,23-24,33H,5-8,14-17H2,1-4H3,(H,29,32)(H,30,34)(H,31,35)/t20-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | XXAQWIHKXZOYLW-QDSKXPNFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2 |
| SMILES | CACTVS | 3.385 | CCCCNC(=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCNc1cc(cc(n1)OC)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@@H](C)C(=O)NCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCNc1cc(cc(n1)OC)C(=O)NC(Cc2ccccc2)C(CC(C)C(=O)NCCCC)O |
