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Mal-PEG2-Val-Cit-PABA-PNP

CAT: 0931-T38739-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T38739-01Size:100 mg
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CAS Number
1345681-52-8
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Mal-PEG2-Val-Cit-PABA-PNP is a cleavable linker compound used in the synthesis of antibody-drug conjugates (ADCs) .
Smiles
CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc(cc2)N(=O)=O)cc1 |c:16|
Molecular Formula
C34H41N7O13
Molecular Weight
755.738
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mal-PEG2-Val-Cit-PABA-PNP

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CAS Number1345681-52-8
PubChem CID142597864
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC34H41N7O13
Molecular Weight755.7
XLogP1.6
Topological Polar Surface Area280
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Heavy Atom Count54
Formal Charge0
Complexity1340
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCCOCCN3C(=O)C=CC3=O
InChI
InChI=1S/C34H41N7O13/c1-21(2)29(39-33(47)52-19-18-51-17-16-40-27(42)13-14-28(40)43)31(45)38-26(4-3-15-36-32(35)46)30(44)37-23-7-5-22(6-8-23)20-53-34(48)54-25-11-9-24(10-12-25)41(49)50/h5-14,21,26,29H,3-4,15-20H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H3,35,36,46)/t26-,29-/m0/s1
InChIKey
VZRMIJHOKYFMIG-WNJJXGMVSA-N
Chemical Structure
2D Structure
2D structure of Mal-PEG2-Val-Cit-PABA-PNP
CAS: 1345681-52-8
CID: 142597864
Formula: C34H41N7O13
MW: 755.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.7
XLogP31.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Exact Mass755.27623439
Monoisotopic Mass755.27623439
Topological Polar Surface Area280 Ų
Heavy Atom Count54
Formal Charge0
Complexity1340
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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