| CAS Number | 1431362-79-6 |
| Catalog Number | AG01EQDT(AGN-PC-3H4790) |
| Chemical Name | 1-acetyl-L-prolyl-L-alanyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-leucinamide |
| IUPAC Name | (2S)-1-acetyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| InChI | InChI=1S/C26H34N4O6/c1-14(2)11-20(25(34)28-18-8-9-19-15(3)12-23(32)36-22(19)13-18)29-24(33)16(4)27-26(35)21-7-6-10-30(21)17(5)31/h8-9,12-14,16,20-21H,6-7,10-11H2,1-5H3,(H,27,35)(H,28,34)(H,29,33)/t16-,20-,21-/m0/s1 |
| InChI Key | BWJPVHDZSJFFDM-NDXORKPFSA-N |
| MDL Number | MFCD30470656 |
| Molecular Formula | C26H34N4O6 |
| Molecular Weight | 498.5714 |
| SMILES | CC(C1=CC=C(NC([C@H](CC(C)C)NC([C@H](C)NC([C@@H]2CCCN2C(C)=O)=O)=O)=O)C=C1O3)=CC3=O |
| Synonyms | 1-acetyl-L-prolyl-L-alanyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-leucinamide,
1431362-79-6,
|
| Complexity | 916 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 498.248g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.58g/mol |
| Monoisotopic Mass | 498.248g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 134A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number