J53
Summary
| Name: | (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid |
| Formula: | C33 H43 N O4 |
| Formal charge: | 0 |
| Formula weight: | 517.699 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-butoxy-phenyl]methyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CC)Cc1cc(c(OCCCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3)C4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23-,24+,25-,26-,33-/m0/s1 |
| InChIKey | InChI | 1.03 | DEFUFGZNKMSDHW-KVJCSQNRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| SMILES | CACTVS | 3.370 | CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O |
