XZ7
Summary
| Name: | Runcaciguat |
| Synonyms: | (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid |
| Formula: | C23 H22 Cl2 F3 N O3 |
| Formal charge: | 0 |
| Formula weight: | 488.327 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[4-chloranyl-3-[[(2~{S},3~{R})-2-(4-chlorophenyl)-4,4,4-tris(fluoranyl)-3-methyl-butanoyl]amino]phenyl]-3-cyclopropyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(c3ccc(Cl)cc3)C(C(F)(F)F)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | NCRMKIWHFXSBGZ-CNBXIYLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]([C@H](C(=O)Nc1cc(ccc1Cl)[C@@H](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH]([CH](C(=O)Nc1cc(ccc1Cl)[CH](CC(O)=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)[C@@H](CC(=O)O)C3CC3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(c1ccc(cc1)Cl)C(=O)Nc2cc(ccc2Cl)C(CC(=O)O)C3CC3)C(F)(F)F |
