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Chemical structure of endo-BCN-PEG4-Val-Cit-PAB-MMAE

GC62468

endo-BCN-PEG4-Val-Cit-PAB-MMAE

Also known as [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

endo-BCN-PEG4-Val-Cit-PAB-MMAE is a cleavable 4 unit PEG ADC linker used in the synthesis of antibody-drug conjugates (ADCs)

ChemicalCAS2762519-08-2MW1546.93FormulaC80H127N11O19
CAS number
2762519-08-2
Molecular weight
1546.93
Formula
C80H127N11O19
Solubility
DMSO ： 200 mg/mL (129·29 mM; Need ultrasonic)
InChIKey
SQKNRIOHJGDSGO-OJFXDSRXSA-N
Catalogue number
GC62468
Brand
GLPBIO
Computed properties PubChem CID 162640996 · XLogP 6.1 · TPSA 385 Ų · H-bond donors 9
XLogP
6.1
TPSA
385 Ų
H-bond donors
9
H-bond acceptors
19
Rotatable bonds
51
Heavy atoms
110

SMILES CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)OCC4[C@H]5[C@@H]4CCC#CCC5

Computed descriptors from PubChem (CID 162640996), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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