X0D
Summary
| Name: | (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID |
| Formula: | C26 H28 F2 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 502.573 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[{3-[(2,4-difluorophenyl)ethynyl]benzoyl}(propyl)carbamoyl]-S-(2-methylpropyl)-L-cysteine |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-(2-methylpropylsulfanyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1 |
| InChI | InChI | 1.03 | InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | KBNODIQMRDIBMX-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F |
| SMILES | CACTVS | 3.385 | CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O |
