| CAS Number | 157380-45-5 |
| Catalog Number | AG00B963(AGN-PC-0Q79JR) |
| Chemical Name | p-SCN-Bn-CHX-A”-DTPA |
| IUPAC Name | 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid |
| InChI | InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t19-,20+,21+/m0/s1 |
| InChI Key | QZVREUUCWLULJM-PWRODBHTSA-N |
| Molecular Formula | C26H34N4O10S |
| Molecular Weight | 594.6340 |
| SMILES | S=C=Nc1ccc(cc1)C[C@@H](N(CC(=O)O)CC(=O)O)CN([C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O |
| Synonyms | Barzuxetan,
157380-45-5,
[[2alpha-[[(2S)-3-(4-Isothiocyanatophenyl)-2-[bis(carboxymethyl)amino]propyl](carboxymethyl)amino]cyclohexane-1beta-yl]imino]diacetic acid,
|
| Complexity | 951 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 594.2g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 594.636g/mol |
| Monoisotopic Mass | 594.2g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 241A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number