| CAS Number | 210345-03-2 |
| Catalog Number | AG002KQ3(AGN-PC-04ZCP4) |
| Chemical Name | L-α-Asparagine, N-acetyl-L-leucyl-L-α-glutamyl-L-histidyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]- (9CI) |
| IUPAC Name | 4-[(2-acetamido-4-methylpentanoyl)amino]-5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| InChI | InChI=1S/C33H38F3N7O11/c1-15(2)8-22(39-16(3)44)31(52)41-21(6-7-26(45)46)29(50)42-23(9-18-13-37-14-38-18)32(53)43-24(12-27(47)48)30(51)40-17-4-5-19-20(33(34,35)36)11-28(49)54-25(19)10-17/h4-5,10-11,13-15,21-24H,6-9,12H2,1-3H3,(H,37,38)(H,39,44)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,45,46)(H,47,48) |
| InChI Key | HULKIXRFKRCRHD-UHFFFAOYSA-N |
| MDL Number | MFCD01862610 |
| Molecular Formula | C33H38F3N7O11 |
| Molecular Weight | 765.6903 |
| SMILES | FC(F)(C1=CC(=O)OC2C1=CC=C(C=2)NC(=O)[C@@H](NC(=O)[C@H](CC1N=CNC=1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C)CCC(=O)O)CC(=O)O)F |
| Synonyms | Ac-LEHD-AFC,
Acetyl-Leu-Glu-His-Asp-AFC,
210345-03-2,
Ac-Leu-Glu-His-Asp-AFC,
AFC154,
CTK8E7218,
DTXSID10657529,
CASPASE-9 SUBSTRATE, FLUOROGENIC,
RT-011161,
J-013781,
Ac-Leu-Glu-His-Asp-7-Amino-4-trifluoromethylcoumarin,
4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-acetamido-4-methylpentanamido)butanoic acid,
N-Acetylleucyl-alpha-glutamylhistidyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-alpha-asparagine,
|
| Complexity | 1480 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 765.258g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 54 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 765.7g/mol |
| Monoisotopic Mass | 765.258g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 275A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number