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Proteasome-IN-1 100mg

CAT: 0628-A12254-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A12254-100Size:100 mg
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CAS Number
374080-21-4

Chemical Information

Genz-29155

an immunosuppressive agent; structure in first source

CAS Number374080-21-4
PubChem CID9917668
IUPAC Name2-benzoyl-N-[1-(3-cyanophenyl)-2-(2,2-diphenylethylamino)-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
Molecular FormulaC42H35N5O3
Molecular Weight657.8
XLogP7
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count50
Formal Charge0
Complexity1130
SMILES
C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC(=C2)C#N)N(CCC3=CN=CN3)C(=O)C4=CC=CC=C4C(=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C42H35N5O3/c43-26-30-13-12-20-34(25-30)39(41(49)45-28-38(31-14-4-1-5-15-31)32-16-6-2-7-17-32)47(24-23-35-27-44-29-46-35)42(50)37-22-11-10-21-36(37)40(48)33-18-8-3-9-19-33/h1-22,25,27,29,38-39H,23-24,28H2,(H,44,46)(H,45,49)
InChIKey
PFIICGPZOOCILL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Genz-29155
CAS: 374080-21-4
CID: 9917668
Formula: C42H35N5O3
MW: 657.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.8
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass657.27399000
Monoisotopic Mass657.27399000
Topological Polar Surface Area119 Ų
Heavy Atom Count50
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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