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6-Azidohexanoyl-Val-Cit-PAB-PNP

CAT: 0931-T89803-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89803-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1613321-01-9
Target
ADC Linker
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
6-Azidohexanoyl-Val-Cit-PAB-PNP is a click chemistry reagent used in vaccine synthesis.
Smiles
[C@H](C(NC1=CC=C(CO)C=C1)=O)(NC([C@@H](NC(CCCCCN=[N+]=[N-])=O)[C@H](C)C)=O)CCCNC(N)=O
Molecular Formula
C24H38N8O5
Molecular Weight
518.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Azidohexanoyl-Val-Cit-PAB-PNP
CAS Number1613321-01-9
PubChem CID118557599
IUPAC Name6-azido-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
Molecular FormulaC24H38N8O5
Molecular Weight518.6
XLogP1.7
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count37
Formal Charge0
Complexity779
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN=[N+]=[N-]
InChI
InChI=1S/C24H38N8O5/c1-16(2)21(31-20(34)8-4-3-5-14-28-32-26)23(36)30-19(7-6-13-27-24(25)37)22(35)29-18-11-9-17(15-33)10-12-18/h9-12,16,19,21,33H,3-8,13-15H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)(H3,25,27,37)/t19-,21-/m0/s1
InChIKey
OVDFBASRMLDVQT-FPOVZHCZSA-N
Chemical Structure
2D Structure
2D structure of 6-Azidohexanoyl-Val-Cit-PAB-PNP
CAS: 1613321-01-9
CID: 118557599
Formula: C24H38N8O5
MW: 518.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.6
XLogP31.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass518.29651634
Monoisotopic Mass518.29651634
Topological Polar Surface Area177 Ų
Heavy Atom Count37
Formal Charge0
Complexity779
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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