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PROTAC ERRα Degrader-2 10mg

CAT: 0628-A18904-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A18904-10Size:10 mg
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CAS Number
2306388-85-0

Chemical Information

PROTAC ERR|A Degrader-2
CAS Number2306388-85-0
PubChem CID138911382
IUPAC Name(E)-N-[5-[[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]pentyl]-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
Molecular FormulaC57H55Cl2F6N7O8
Molecular Weight1151.0
XLogP10.3
Topological Polar Surface Area175
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Heavy Atom Count80
Formal Charge0
Complexity2190
SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCN(C(=O)C3)CC(=O)NCCCCCNC(=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/C57H55Cl2F6N7O8/c1-34(2)80-47-29-43(77-3)19-20-44(47)53-69-51(36-10-15-41(58)16-11-36)52(37-12-17-42(59)18-13-37)72(53)55(76)71-25-24-70(50(74)32-71)31-49(73)67-22-6-5-7-23-68-54(75)39(30-66)26-35-8-21-46(48(27-35)78-4)79-33-38-9-14-40(56(60,61)62)28-45(38)57(63,64)65/h8-21,26-29,34,51-52H,5-7,22-25,31-33H2,1-4H3,(H,67,73)(H,68,75)/b39-26+/t51-,52+/m1/s1
InChIKey
BCMRBUQELZGQDK-ZAZFVFGXSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ERR|A Degrader-2
CAS: 2306388-85-0
CID: 138911382
Formula: C57H55Cl2F6N7O8
MW: 1151.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1151.0
XLogP310.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Exact Mass1149.3393361
Monoisotopic Mass1149.3393361
Topological Polar Surface Area175 Ų
Heavy Atom Count80
Formal Charge0
Complexity2190
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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