p-SCN-Bn-CHX-A"-DTPA - CAS 157380-45-5
Catalog: |
BB056789 |
Product Name: |
p-SCN-Bn-CHX-A"-DTPA |
CAS: |
157380-45-5 |
Synonyms: |
[(R)-2-Amino-3-(4-isothiocyanatophenyl)propyl]-trans-(S,S)-cyclohexane-1,2-diamine-pentaacetic acid; N-[(1S,2S)-2-[Bis(carboxymethyl)amino]cyclohexyl]-N-[(2R)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]glycine; CHX-A''-DTPA; CITC-CHXA''DTPA |
IUPAC Name: | 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid |
Description: | p-SCN-Bn-CHX-A"-DTPA is a novel bifunctional maleimido CHX-A'' chelator for conjugation to thiol-containing biomolecules such as trastuzumab and binding to ovarian cancer cells. |
Molecular Weight: | 594.63 |
Molecular Formula: | C26H34N4O10S |
Canonical SMILES: | C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
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 |
References: | Xu, H. et al. Bioorg. Med. Chem. Lett. Vol. 18 (2008). |
Complexity: | 951 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 594.19956447 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 15 |
Hydrogen Bond Donor Count: | 5 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 594.19956447 |
Rotatable Bond Count: | 18 |
Topological Polar Surface Area: | 241Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -3.8 |
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