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Chemical structure of Mal-Phe-C4-VC-PAB-MMAE

GC64850

Mal-Phe-C4-VC-PAB-MMAE

Also known as [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoylamino]-3-methylbutanoyl]amino]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

Mal-Phe-C4-VC-PAB-MMAE is made by MMAE conjugated to Mal-Phe-C4-VC-PAB linker· Monomethyl auristatin E (MMAE), a potent tubulin inhibitor, is a toxin payload in antibody drug conjugate

ChemicalCAS2259318-51-7MW1364.67FormulaC72H105N11O15
CAS number
2259318-51-7
Molecular weight
1364.67
Formula
C72H105N11O15
InChIKey
NGSQUXLVAHZKMZ-CZNGMLIJSA-N
Catalogue number
GC64850
Brand
GLPBIO
Computed properties PubChem CID 139600296 · XLogP 6 · TPSA 347 Ų · H-bond donors 8
XLogP
6
TPSA
347 Ų
H-bond donors
8
H-bond acceptors
15
Rotatable bonds
38
Heavy atoms
98

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)CCCC4=CC=C(C=C4)N5C(=O)C=CC5=O

Computed descriptors from PubChem (CID 139600296), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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