| CAS Number | 566914-00-9 |
| Catalog Number | AG00EYYA(AGN-PC-0SM6U0) |
| Chemical Name | IL-1R Antagonist |
| IUPAC Name | N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-phenylpropanamide |
| InChI | InChI=1S/C18H26N2O2/c1-14(2)17(18(22)20-12-6-7-13-20)19-16(21)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,17H,6-7,10-13H2,1-2H3,(H,19,21)/t17-/m0/s1 |
| InChI Key | DAZSWUUAFHBCGE-KRWDZBQOSA-N |
| MDL Number | MFCD06411423 |
| Molecular Formula | C18H26N2O2 |
| Molecular Weight | 302.4112 |
| SMILES | O=C(N[C@H](C(N1CCCC1)=O)C(C)C)CCC2=CC=CC=C2 |
| Synonyms | IL-1R Antagonist,
BB-loop Mimic,
TIR Domain Mimic,
Hydrocinnamoyl-L-valyl Pyrrolidine,
566914-00-9,
SCHEMBL425573,
CHEMBL429330,
(S)-N-(3-Methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl)-3-phenylpropanamide,
MFCD06411423,
ZINC29134970,
AKOS029538670,
MCULE-5432548893,
1-[N-(3-Phenylpropionyl)-L-valyl]pyrrolidine,
Z369818470,
N-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-3-phenylpropanamide,
CID10447660,
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-yl-butan-2-yl]-3-phenyl-propanamide,
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| Complexity | 369 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.418g/mol |
| Monoisotopic Mass | 302.199g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 49.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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