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Mal-PEG4-VC-PAB-DMEA

CAT: 0931-T18294-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T18294-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1569261-93-3
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Mal-PEG4-VC-PAB-DMEA, a cleavable ADC linker incorporating a Maleimide moiety, is employed in the synthesis of antibody-drug conjugates (ADCs) [1].
Smiles
N(C([C@@H](NC([C@@H](NC(CCOCCOCCOCCOCCNC(CCN1C(=O)C=CC1=O)=O)=O)[C@H](C)C)=O)CCCNC(N)=O)=O)C2=CC=C(COC(N(CCNC)C)=O)C=C2
Molecular Formula
C41H65N9O13
Molecular Weight
892.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mal-PEG4-VC-PAB-DMEA
CAS Number1569261-93-3
PubChem CID145712362
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
Molecular FormulaC41H65N9O13
Molecular Weight892.0
XLogP-2.2
Topological Polar Surface Area287
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count34
Heavy Atom Count63
Formal Charge0
Complexity1460
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCNC)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O
InChI
InChI=1S/C41H65N9O13/c1-29(2)37(48-34(52)14-20-59-22-24-61-26-27-62-25-23-60-21-17-44-33(51)13-18-50-35(53)11-12-36(50)54)39(56)47-32(6-5-15-45-40(42)57)38(55)46-31-9-7-30(8-10-31)28-63-41(58)49(4)19-16-43-3/h7-12,29,32,37,43H,5-6,13-28H2,1-4H3,(H,44,51)(H,46,55)(H,47,56)(H,48,52)(H3,42,45,57)/t32-,37-/m0/s1
InChIKey
LWZJKFNULKGJGO-OCZFFWILSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG4-VC-PAB-DMEA
CAS: 1569261-93-3
CID: 145712362
Formula: C41H65N9O13
MW: 892.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight892.0
XLogP3-2.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count34
Exact Mass891.47018316
Monoisotopic Mass891.47018316
Topological Polar Surface Area287 Ų
Heavy Atom Count63
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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