6LD
Summary
| Name: | Sacubitrilat |
| Synonyms: | LBQ657 |
| Formula: | C22 H25 N O5 |
| Formal charge: | 0 |
| Formula weight: | 383.438 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpentanoic acid |
| OpenEye OEToolkits | 2.0.4 | (2~{R},4~{S})-2-methyl-4-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-5-(4-phenylphenyl)pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1)c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | DOBNVUFHFMVMDB-BEFAXECRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](C[CH](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(CC(Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C(=O)O |
