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Chemical structure of Ac-Lys-Val-Cit-PABC-MMAE

GC68615

Ac-Lys-Val-Cit-PABC-MMAE

Also known as [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]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

Ac-Lys-Val-Cit-PABC-MMAE is part of an antibody-drug conjugate (ADC) molecule· Ac-Lys-Val-Cit-PABC-MMAE is composed of an ADC linker (peptide Ac-Lys-Val-Cit-PABC) and a microtubule polymerization inhibitor MMAE that are conjugated together

ChemicalCAS1650569-89-3MW1293.64FormulaC66H108N12O14
CAS number
1650569-89-3
Molecular weight
1293.64
Formula
C66H108N12O14
Solubility
DMSO ： ≥ 200 mg/mL (154·60 mM)
InChIKey
KCGMOXVVJSQNOS-IZNBURIHSA-N
Catalogue number
GC68615
Brand
GLPBIO
Computed properties PubChem CID 164886613 · XLogP 4.1 · TPSA 365 Ų · H-bond donors 10
XLogP
4.1
TPSA
365 Ų
H-bond donors
10
H-bond acceptors
15
Rotatable bonds
39
Heavy atoms
92

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)[C@H](CCCCN)NC(=O)C

Computed descriptors from PubChem (CID 164886613), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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