| CAS Number | 1135688-15-1 |
| Catalog Number | AG01EOQG(AGN-PC-3H46HK) |
| Chemical Name | Biotin-VAD-FMK |
| IUPAC Name | methyl 3-[2-[[2-[6-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate |
| InChI | InChI=1S/C30H49FN6O8S/c1-17(2)26(29(43)33-18(3)28(42)34-19(21(38)15-31)14-25(41)45-4)36-24(40)12-6-5-9-13-32-23(39)11-8-7-10-22-27-20(16-46-22)35-30(44)37-27/h17-20,22,26-27H,5-16H2,1-4H3,(H,32,39)(H,33,43)(H,34,42)(H,36,40)(H2,35,37,44)/t18?,19?,20-,22?,26?,27-/m1/s1 |
| InChI Key | MOQLQMKJGYKHCT-PGTQJVEUSA-N |
| MDL Number | MFCD06799434 |
| Molecular Formula | C30H49FN6O8S |
| Molecular Weight | 672.8089 |
| SMILES | O=C(N[C@@H](C(C)C)C(N[C@@H](C)C(N[C@H](C(CF)=O)CC(OC)=O)=O)=O)CCCCCNC(CCCC[C@@H]1SC[C@@](N2)([H])[C@]1([H])NC2=O)=O |
| Synonyms | Biotin-VAD-FMK,
1135688-15-1,
|
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 672.332g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 672.814g/mol |
| Monoisotopic Mass | 672.332g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number