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DBCO-PEG3 acetic-EVCit-PAB

CAT: 0931-T87762-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87762-01Size:10 mg
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CAS Number
2253947-17-8
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
DBCO-PEG3 acetic-EVCit-PAB, a cleavable 3-unit PEG ADC linker, plays a crucial role in the synthesis of antibody-drug conjugates (ADCs) [1]. This compound features a DBCO group, enabling it to engage in strain-promoted alkyne-azide cycloaddition (SPAAC) with azide-bearing molecules, and is also utilized as a click chemistry reagent.
Smiles
C(CCC(NCCOCCOCCOCC(N[C@H](C(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)C(C)C)=O)CCC(OC(C)(C)C)=O)=O)=O)(=O)N2C=3C(C#CC=4C(C2)=CC=CC4)=CC=CC3
Molecular Formula
C54H72N8O13
Molecular Weight
1041.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DBCO-PEG3 acetic-EVCit-PAB
CAS Number2253947-17-8
PubChem CID146673100
IUPAC Nametert-butyl (4S)-4-[[2-[2-[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]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
Molecular FormulaC54H72N8O13
Molecular Weight1041.2
XLogP1.7
Topological Polar Surface Area295
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Heavy Atom Count75
Formal Charge0
Complexity1930
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C54H72N8O13/c1-36(2)49(52(70)60-42(14-10-26-57-53(55)71)50(68)58-41-20-16-37(34-63)17-21-41)61-51(69)43(22-25-48(67)75-54(3,4)5)59-46(65)35-74-32-31-73-30-29-72-28-27-56-45(64)23-24-47(66)62-33-40-13-7-6-11-38(40)18-19-39-12-8-9-15-44(39)62/h6-9,11-13,15-17,20-21,36,42-43,49,63H,10,14,22-35H2,1-5H3,(H,56,64)(H,58,68)(H,59,65)(H,60,70)(H,61,69)(H3,55,57,71)/t42-,43-,49-/m0/s1
InChIKey
MFLUIFOUUUKGRE-NRVIKBNNSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG3 acetic-EVCit-PAB
CAS: 2253947-17-8
CID: 146673100
Formula: C54H72N8O13
MW: 1041.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1041.2
XLogP31.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Exact Mass1040.52188438
Monoisotopic Mass1040.52188438
Topological Polar Surface Area295 Ų
Heavy Atom Count75
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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