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Chemical structure of (Aminooxy)acetamide-Val-Cit-PAB-MMAE

GC68652

(Aminooxy)acetamide-Val-Cit-PAB-MMAE

Also known as [4-[[(2S)-2-[[(2S)-2-[(2-aminooxyacetyl)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

(Aminooxy)acetamide-Val-Cit-PAB-MMAE (MMAE 5) is an intermediate used in the synthesis and preparation of drug-conjugates for ADCs· It forms a MMAE polyamide conjugate by forming an oxime bond with a polyamide· The MMAE polyamide conjugate can then be linked to Trastuzumab to create an ADC

ChemicalCAS2446645-88-9MW1196.48FormulaC60H97N11O14
CAS number
2446645-88-9
Molecular weight
1196.48
Formula
C60H97N11O14
Solubility
DMSO ： 100 mg/mL (83·58 mM; Need ultrasonic)
InChIKey
FEBOYCQLTPBAFA-BKOKITGHSA-N
Catalogue number
GC68652
Brand
GLPBIO
Computed properties PubChem CID 162784858 · XLogP 3.8 · TPSA 345 Ų · H-bond donors 9
XLogP
3.8
TPSA
345 Ų
H-bond donors
9
H-bond acceptors
15
Rotatable bonds
35
Heavy atoms
85

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)CON

Computed descriptors from PubChem (CID 162784858), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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