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CIAP1 Ligand-Linker Conjugates 2

CAT: 0931-T17891-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T17891-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1312302-14-9
Target
E3 Ligase Ligand-Linker Conjugate, Others
Related Pathways
Others, PROTAC
Bioactivity
CIAP1 Ligand-Linker Conjugates 2 is a chemical compound that combines an IAP ligand for the E3 ubiquitin ligase with a PROTAC linker. This compound is particularly useful in the design of SNIPERs [1].
Smiles
C(OC(N[C@H](CC1=CC=CC=C1)[C@@H](C(N[C@H](C(NCCOCCOCCN)=O)CC(C)C)=O)O)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
Molecular Formula
C37H48N4O7
Molecular Weight
660.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cIAP1 Ligand-Linker Conjugates 2
CAS Number1312302-14-9
PubChem CID138911366
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R,3S)-4-[[(2S)-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Molecular FormulaC37H48N4O7
Molecular Weight660.8
XLogP3.6
Topological Polar Surface Area161
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count48
Formal Charge0
Complexity955
SMILES
CC(C)C[C@@H](C(=O)NCCOCCOCCN)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)O
InChI
InChI=1S/C37H48N4O7/c1-25(2)22-33(35(43)39-17-19-47-21-20-46-18-16-38)40-36(44)34(42)32(23-26-10-4-3-5-11-26)41-37(45)48-24-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h3-15,25,31-34,42H,16-24,38H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)/t32-,33+,34+/m1/s1
InChIKey
IMJARMFRGASVMW-WKNISULPSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 Ligand-Linker Conjugates 2
CAS: 1312302-14-9
CID: 138911366
Formula: C37H48N4O7
MW: 660.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.8
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass660.35229988
Monoisotopic Mass660.35229988
Topological Polar Surface Area161 Ų
Heavy Atom Count48
Formal Charge0
Complexity955
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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