FRW
Summary
| Name: | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid |
| Formula: | C24 H30 F3 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 513.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4-carboxyphenyl)carbonyl]-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)O)cc1)C(C)C)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)c1ccc(cc1)C(O)=O)C(=O)N2CCC[CH]2C(=O)N[CH](C(C)C)C(=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)C(F)(F)F)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)c2ccc(cc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H30F3N3O6/c1-12(2)17(19(31)24(25,26)27)28-21(33)16-6-5-11-30(16)22(34)18(13(3)4)29-20(32)14-7-9-15(10-8-14)23(35)36/h7-10,12-13,16-18H,5-6,11H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t16-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | FGNPKLCZJAUKFU-BZSNNMDCSA-N |
