| CAS Number | 479081-06-6 |
| Catalog Number | AG00E79T(AGN-PC-0RXCJV) |
| Chemical Name | Fmoc-L-Lys-mono-amide-DOTA-tris(t-Bu ester) |
| IUPAC Name | (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid |
| InChI | InChI=1S/C49H74N6O11/c1-47(2,3)64-42(57)31-53-24-22-52(23-25-54(32-43(58)65-48(4,5)6)27-29-55(28-26-53)33-44(59)66-49(7,8)9)30-41(56)50-21-15-14-20-40(45(60)61)51-46(62)63-34-39-37-18-12-10-16-35(37)36-17-11-13-19-38(36)39/h10-13,16-19,39-40H,14-15,20-34H2,1-9H3,(H,50,56)(H,51,62)(H,60,61)/t40-/m0/s1 |
| InChI Key | ILBBUDAYWABEFI-FAIXQHPJSA-N |
| MDL Number | MFCD31382421 |
| Molecular Formula | C49H74N6O11 |
| Molecular Weight | 923.1455 |
| SMILES | C(OC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)O)C1c2c(c3c1cccc3)cccc2 |
| Synonyms | SCHEMBL14674510,
ILBBUDAYWABEFI-FAIXQHPJSA-N,
Fmoc-L-Lys-mono amide DOTA(tri tert-Bu ester),
A1-06771,
(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-6-(2-(4,7,10-tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)hexanoic acid,
479081-06-6,
|
| Complexity | 1520 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 922.542g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 66 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 923.162g/mol |
| Monoisotopic Mass | 922.542g/mol |
| Rotatable Bond Count | 24 |
| Topological Polar Surface Area | 197A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number