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Chemical structure of 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester)

GC35087

2-Aminoethyl-mono-amide-DOTA-tris(tBu ester)

Also known as tert-butyl 2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) is a macrocycle DOTA derivative for tumor pretargeting

ChemicalCAS173308-19-5MW614.82FormulaC30H58N6O7
CAS number
173308-19-5
Molecular weight
614.82
Formula
C30H58N6O7
Solubility
Soluble in DMSO
InChIKey
TVUPYCMMXREXSS-UHFFFAOYSA-N
Catalogue number
GC35087
Brand
GLPBIO
Computed properties PubChem CID 22660448 · XLogP 1.3 · TPSA 147 Ų · H-bond donors 2
XLogP
1.3
TPSA
147 Ų
H-bond donors
2
H-bond acceptors
12
Rotatable bonds
16
Heavy atoms
43

SMILES CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCN

Computed descriptors from PubChem (CID 22660448), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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