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4E1rcat 17d

CAT: 0013-GTR19268981-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19268981-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4E1rcat 17d features a core structure of (E) -3- (2-furanmethylmethylene) -2-pyrrolidone, and its analog 4E1rcat blocked the interactions between ATG5-ATG16L1 and ATG5-TECAIR in in vitro binding assays with IC50 values of 1.1 μM and 1.7 μM, respectively.
CAS Number
2841473-92-3
Purity
98.83% (May vary between batches)
Smiles
C (N1C (=C/C (=C\C=2OC (=CC2) C3=CC (NC (C) =O) =CC=C3) /C1=O) C4=CC=CC=C4) C5=CC=C (C (O) =O) C=C5
Molecular Formula
C31H24N2O5
Molecular Weight
504.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[(3E)-3-[[5-(3-acetamidophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
CAS Number2841473-92-3
PubChem CID165390962
IUPAC Name4-[[(3E)-3-[[5-(3-acetamidophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
Molecular FormulaC31H24N2O5
Molecular Weight504.5
XLogP4.5
Topological Polar Surface Area99.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity944
SMILES
CC(=O)NC1=CC=CC(=C1)C2=CC=C(O2)/C=C/3\C=C(N(C3=O)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C31H24N2O5/c1-20(34)32-26-9-5-8-24(16-26)29-15-14-27(38-29)17-25-18-28(22-6-3-2-4-7-22)33(30(25)35)19-21-10-12-23(13-11-21)31(36)37/h2-18H,19H2,1H3,(H,32,34)(H,36,37)/b25-17+
InChIKey
DWAWVRCLHYELLC-KOEQRZSOSA-N
Chemical Structure
2D Structure
2D structure of 4-[[(3E)-3-[[5-(3-acetamidophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]methyl]benzoic acid
CAS: 2841473-92-3
CID: 165390962
Formula: C31H24N2O5
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass504.16852187
Monoisotopic Mass504.16852187
Topological Polar Surface Area99.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity944
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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