| CAS Number | 886979-78-8 |
| Catalog Number | AG00H22K(AGN-PC-0VNAF5) |
| Chemical Name | (S,R)-Hydroperoxy Des(boric Acid) Bortezomib |
| IUPAC Name | N-[1-[(1-hydroperoxy-3-methylbutyl)amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide |
| InChI | InChI=1S/C19H24N4O4/c1-13(2)10-17(27-26)23-18(24)15(11-14-6-4-3-5-7-14)22-19(25)16-12-20-8-9-21-16/h3-9,12-13,15,17,26H,10-11H2,1-2H3,(H,22,25)(H,23,24) |
| InChI Key | ATPZUYZYORUVIK-UHFFFAOYSA-N |
| MDL Number | MFCD28978483 |
| Molecular Formula | C19H24N4O4 |
| Molecular Weight | 372.4183 |
| SMILES | O=C(N[C@H](OO)CC(C)C)[C@@H](NC(C1=NC=CN=C1)=O)CC2=CC=CC=C2 |
| Synonyms | 886979-78-8,
886979-81-3,
N-((S)-1-(((R)-1-hydroperoxy-3-Methylbutyl)aMino)-1-oxo-3-phenylpropan-2-yl)pyrazine-2-carboxaMide,
N-((S)-1-(((S)-1-hydroperoxy-3-Methylbutyl)aMino)-1-oxo-3-phenylpropan-2-yl)pyrazine-2-carboxaMide,
N-[(2S)-1-[[(1R)-1-hydroperoxy-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide,
N-[(2S)-1-[[(1S)-1-hydroperoxy-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide,
|
| Complexity | 469 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 372.18g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 372.425g/mol |
| Monoisotopic Mass | 372.18g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Lot Number