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HaloPROTAC-E 10mg

CAT: 0628-A23918-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A23918-10Size:10 mg
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CAS Number
2365478-58-4

Chemical Information

HaloPROTAC-E
CAS Number2365478-58-4
PubChem CID154723985
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
Molecular FormulaC39H56ClN5O8S
Molecular Weight790.4
XLogP4.1
Topological Polar Surface Area201
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Heavy Atom Count54
Formal Charge0
Complexity1250
SMILES
CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O)OCCOCCOCCOCCCCCCCl
InChI
InChI=1S/C39H56ClN5O8S/c1-27-33(54-26-43-27)28-9-10-29(32(21-28)53-20-19-52-18-17-51-16-15-50-14-8-6-5-7-13-40)23-42-35(47)31-22-30(46)24-45(31)36(48)34(38(2,3)4)44-37(49)39(25-41)11-12-39/h9-10,21,26,30-31,34,46H,5-8,11-20,22-24H2,1-4H3,(H,42,47)(H,44,49)/t30-,31+,34-/m1/s1
InChIKey
NJCGXLMTZGCSRS-JSWXEYCZSA-N
Chemical Structure
2D Structure
2D structure of HaloPROTAC-E
CAS: 2365478-58-4
CID: 154723985
Formula: C39H56ClN5O8S
MW: 790.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight790.4
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Exact Mass789.3538126
Monoisotopic Mass789.3538126
Topological Polar Surface Area201 Ų
Heavy Atom Count54
Formal Charge0
Complexity1250
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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