| CAS Number | 1036959-23-5 |
| Catalog Number | AG0091WR(AGN-PC-0WBNS3) |
| Chemical Name | Vildagliptin IMpurity 2 (Mixture of DiastereoMers) |
| IUPAC Name | 1-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile |
| InChI | InChI=1S/C24H33N5O3/c25-12-19-3-1-5-28(19)21(30)14-27(15-22(31)29-6-2-4-20(29)13-26)23-8-17-7-18(9-23)11-24(32,10-17)16-23/h17-20,32H,1-11,14-16H2 |
| InChI Key | UBWUDDDAHPQAQV-UHFFFAOYSA-N |
| MDL Number | MFCD29127463 |
| Molecular Formula | C24H33N5O3 |
| Molecular Weight | 439.5505 |
| SMILES | OC12CC3(N(CC(N4[C@H](C#N)CCC4)=O)CC(N5[C@H](C#N)CCC5)=O)CC(C2)CC(C3)C1 |
| Synonyms | (2S,2'S)-1,1'-(2,2'-((3-Hydroxyadamantan-1-yl)azanediyl)bis(acetyl))bis(pyrrolidine-2-carbonitrile),
1036959-23-5,
|
| Complexity | 838 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 439.258g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 439.56g/mol |
| Monoisotopic Mass | 439.258g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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