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BCN-PEG3-VC-PFP ester

CAT: 0013-GTR19225899-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225899-02Size:5 mg
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Description
BCN-PEG3-VC-PFP ester is a cleavable linker used in constructing antibody-drug conjugates (ADCs) for targeted cancer therapy. Its design enables controlled drug release in both in vitro and in vivo research settings, facilitating the study of ADC efficacy and pharmacokinetics.
CAS Number
2353409-45-5
Field of Research
Cell Biology, Pharmacology & Drug Discovery
Smiles
C (OC (NCCOCCOCCOCCC (N[C@H] (C (N[C@H] (C (OC1=C (F) C (F) =C (F) C (F) =C1F) =O) CCCNC (N) =O) =O) [C@H] (C) C) =O) =O) [C@@H]2[C@]3 ([C@@]2 (CCC#CCC3) [H]) [H]
Molecular Formula
C37H50F5N5O10
Molecular Weight
819.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BCN-PEG3-VC-PFP Ester
CAS Number2353409-45-5
PubChem CID138373725
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(2S)-2-[3-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
Molecular FormulaC37H50F5N5O10
Molecular Weight819.8
XLogP3.3
Topological Polar Surface Area206
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count26
Heavy Atom Count57
Formal Charge0
Complexity1350
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)CCOCCOCCOCCNC(=O)OCC2[C@H]3[C@@H]2CCC#CCC3
InChI
InChI=1S/C37H50F5N5O10/c1-21(2)32(34(49)46-25(10-7-12-44-36(43)51)35(50)57-33-30(41)28(39)27(38)29(40)31(33)42)47-26(48)11-14-53-16-18-55-19-17-54-15-13-45-37(52)56-20-24-22-8-5-3-4-6-9-23(22)24/h21-25,32H,5-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,48)(H3,43,44,51)/t22-,23+,24?,25-,32-/m0/s1
InChIKey
ODFSIYMVJDIAIS-COWKONOXSA-N
Chemical Structure
2D Structure
2D structure of BCN-PEG3-VC-PFP Ester
CAS: 2353409-45-5
CID: 138373725
Formula: C37H50F5N5O10
MW: 819.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight819.8
XLogP33.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count26
Exact Mass819.34778362
Monoisotopic Mass819.34778362
Topological Polar Surface Area206 Ų
Heavy Atom Count57
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-140152BCN-PEG3-VC-PFP ester
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sc-496062Exo-BCN-PEG4-PFP ester
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