A1BVC
Summary
| Name: | N-methyl-L-alanyl-3-methyl-L-valyl-N-(2-fluoro-5-methoxyphenyl)-L-prolinamide |
| Formula: | C22 H33 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 436.52 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-methyl-L-alanyl-3-methyl-L-valyl-N-(2-fluoro-5-methoxyphenyl)-L-prolinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-~{N}-(2-fluoranyl-5-methoxy-phenyl)pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1cc(OC)ccc1F)C1CCCN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C22H33FN4O4/c1-13(24-5)19(28)26-18(22(2,3)4)21(30)27-11-7-8-17(27)20(29)25-16-12-14(31-6)9-10-15(16)23/h9-10,12-13,17-18,24H,7-8,11H2,1-6H3,(H,25,29)(H,26,28)/t13-,17+,18-/m1/s1 |
| InChIKey | InChI | 1.06 | MXGXCRZQXYAMPT-JEBQAFNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(OC)ccc2F)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)Nc2cc(OC)ccc2F)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(=O)NC(C(=O)N1CCCC1C(=O)Nc2cc(ccc2F)OC)C(C)(C)C)NC |
