S44
Summary
| Name: | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid |
| Synonyms: | (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid |
| Formula: | C32 H41 N O4 |
| Formal charge: | 0 |
| Formula weight: | 503.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(CC)Cc1cc(c(OCCC)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| SMILES | CACTVS | 3.341 | CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22-,23+,24-,25-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | GUFHDBFHNDUDJA-ZQPQWVRXSA-N |
