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Chemical structure of DBCO-(PEG2-VC-PAB-MMAE)2

GC68945

DBCO-(PEG2-VC-PAB-MMAE)2

Also known as [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(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]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]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

DBCO-(PEG2-VC-PAB-MMAE)2 is composed of a degradable linker DBCO-PEG2-VC-PAB and MMAE· Monomethyl auristatin E (MMAE) is an effective microtubule inhibitor and serves as the toxic payload in antibody-drug conjugates

ChemicalCAS2259318-55-1MW2835.5FormulaC149H224N22O32
CAS number
2259318-55-1
Molecular weight
2835.5
Formula
C149H224N22O32
Solubility
DMSO ： 50 mg/mL (17·63 mM; ultrasonic and warming and heat to 60°C)
InChIKey
VVUBUMFIIJDYES-VRRJACBRSA-N
Catalogue number
GC68945
Brand
GLPBIO
Computed properties PubChem CID 145712369 · XLogP 10.3 · TPSA 696 Ų · H-bond donors 16
XLogP
10.3
TPSA
696 Ų
H-bond donors
16
H-bond acceptors
32
Rotatable bonds
87
Heavy atoms
203

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)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC4=CC=C(C=C4)COC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N5CCC[C@H]5[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C6=CC=CC=C6)O)OC)OC)C(=O)CCC(=O)N7CC8=CC=CC=C8C#CC9=CC=CC=C97

Computed descriptors from PubChem (CID 145712369), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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