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PROTAC ERRα Degrader-1 1mg

CAT: 0628-A18910-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A18910-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2306388-84-9

Chemical Information

PROTAC ERRalpha Degrader-1
CAS Number2306388-84-9
PubChem CID138911381
IUPAC Name(E)-N-[2-[[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
Molecular FormulaC54H49Cl2F6N7O8
Molecular Weight1108.9
XLogP9.3
Topological Polar Surface Area175
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count77
Formal Charge0
Complexity2130
SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCN(C(=O)C3)CC(=O)NCCNC(=O)/C(=C/C4=CC(=C(C=C4)OCC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)OC)/C#N)C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C54H49Cl2F6N7O8/c1-31(2)77-44-26-40(74-3)16-17-41(44)50-66-48(33-7-12-38(55)13-8-33)49(34-9-14-39(56)15-10-34)69(50)52(73)68-22-21-67(47(71)29-68)28-46(70)64-19-20-65-51(72)36(27-63)23-32-5-18-43(45(24-32)75-4)76-30-35-6-11-37(53(57,58)59)25-42(35)54(60,61)62/h5-18,23-26,31,48-49H,19-22,28-30H2,1-4H3,(H,64,70)(H,65,72)/b36-23+/t48-,49+/m1/s1
InChIKey
ZVQCWVLBPYOZNC-XNCCLBLBSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ERRalpha Degrader-1
CAS: 2306388-84-9
CID: 138911381
Formula: C54H49Cl2F6N7O8
MW: 1108.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1108.9
XLogP39.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1107.2923859
Monoisotopic Mass1107.2923859
Topological Polar Surface Area175 Ų
Heavy Atom Count77
Formal Charge0
Complexity2130
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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