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Chemical structure of NH2-PEG3-VC-PAB-MMAE

GC74069

NH2-PEG3-VC-PAB-MMAE

Also known as [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-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

NH2-PEG3-VC-PAB-MMAE is a drug-linker conjugate for ADC, consisting of a cleavable ADC linker (NH2-PEG3-VC-PAB) and a potent tubulin inhibitor Monometl auristatin E (MMAE)

ChemicalCAS2641442-97-7MW1312.64FormulaC66H109N11O16
CAS number
2641442-97-7
Molecular weight
1312.64
Formula
C66H109N11O16
Solubility
DMSO ： 90 mg/mL (68·56 mM; Need ultrasonic)
InChIKey
SYPOIZZFJAQIGW-ZJJSQSBRSA-N
Catalogue number
GC74069
Brand
GLPBIO
Computed properties PubChem CID 171904696 · XLogP 3.3 · TPSA 363 Ų · H-bond donors 9
XLogP
3.3
TPSA
363 Ų
H-bond donors
9
H-bond acceptors
17
Rotatable bonds
43
Heavy atoms
93

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)COCCOCCOCCN

Computed descriptors from PubChem (CID 171904696), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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