| CAS Number | 1104011-59-7 |
| Catalog Number | AG01EQEC(AGN-PC-3H4795) |
| Chemical Name | N-acetyl-L-tryptophyl-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-alaninamide |
| IUPAC Name | (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]pentanamide |
| InChI | InChI=1S/C32H37N5O6/c1-17(2)12-26(37-32(42)27(35-20(5)38)14-21-16-33-25-9-7-6-8-24(21)25)31(41)34-19(4)30(40)36-22-10-11-23-18(3)13-29(39)43-28(23)15-22/h6-11,13,15-17,19,26-27,33H,12,14H2,1-5H3,(H,34,41)(H,35,38)(H,36,40)(H,37,42)/t19-,26-,27-/m0/s1 |
| InChI Key | PIJMRHCPKXLMIS-DOYMOWJKSA-N |
| MDL Number | MFCD09989810 |
| Molecular Formula | C32H37N5O6 |
| Molecular Weight | 587.6661 |
| SMILES | O=C1C=C(C)C2=C(C=C(NC([C@@H](NC([C@H](CC(C)C)NC([C@H](CC3=CNC4=C3C=CC=C4)NC(C)=O)=O)=O)C)=O)C=C2)O1 |
| Synonyms | N-acetyl-L-tryptophyl-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-alaninamide,
1104011-59-7,
|
| Complexity | 1090 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 587.274g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 587.677g/mol |
| Monoisotopic Mass | 587.274g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number