| CAS Number | 2035032-87-0 |
| Catalog Number | AG019EWY |
| Chemical Name | 2-{4-[4-(1-hydroxyethyl)phenyl]-1H-1,2,3-triazol-1-yl}acetic acid |
| IUPAC Name | tert-butyl 2-[4-[[(5-amino-2,2-difluoro-5-oxopentyl)-[3-[[1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]triazol-4-yl]methylcarbamoyl]-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]acetate |
| InChI | InChI=1S/C40H48F2N14O9/c1-39(2,3)65-35(60)22-56-21-31(49-52-56)18-53(24-40(41,42)9-8-33(43)58)38(63)28-13-26(36(61)45-15-29-19-54(10-11-57)50-47-29)12-27(14-28)37(62)46-16-30-20-55(51-48-30)17-25-4-6-32(7-5-25)64-23-34(44)59/h4-7,12-14,19-21,57H,8-11,15-18,22-24H2,1-3H3,(H2,43,58)(H2,44,59)(H,45,61)(H,46,62) |
| InChI Key | KTGZTXSULWKYGD-UHFFFAOYSA-N |
| MDL Number | MFCD28559206 |
| Molecular Formula | C12H13N3O3 |
| Molecular Weight | 247.2499 |
| SMILES | CC(O)c1ccc(cc1)-c1cn(CC(O)=O)nn1 |
| Synonyms | 2035032-87-0,
tert-Butyl 2-(4-((N-(5-amino-2,2-difluoro-5-oxopentyl)-3-(((1-(4-(2-amino-2-oxoethoxy)benzyl)-1H-1,2,3-triazol-4-yl)methyl)carbamoyl)-5-(((1-(2-hydroxyethyl)-1H-1,2,3-triazol-4-yl)methyl)carbamoyl)benzamido)methyl)-1H-1,2,3-triazol-1-yl)acetate,
AKOS030632077,
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| Complexity | 1620 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 906.37g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 65 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 906.91g/mol |
| Monoisotopic Mass | 906.37g/mol |
| Rotatable Bond Count | 25 |
| Topological Polar Surface Area | 313A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.5 |
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Certificate of Analysis
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