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XB2M54

CAT: 0013-GTR19263897-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263897-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XB2M54 is a selective XIAP antagonist that inhibits NOD2-mediated inflammatory signaling. It acts as an E3 ligase ligand and is utilized in the synthesis of PROTACERαDegrader-1.
CAS Number
1467165-30-5
Field of Research
Cell Biology, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
C (N1C=2C (N (C (C) =O) [C@@H] (C) [C@H] (NC ([C@@H] (NC) C) =O) C1=O) =CC (C#N) =CC2) C=3C4=C (C=CC3OC) C=CC=C4
Molecular Formula
C29H31N5O4
Molecular Weight
513.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CAS Number1467165-30-5
PubChem CID72714054
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
Molecular FormulaC29H31N5O4
Molecular Weight513.6
XLogP2.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity933
SMILES
C[C@H]1[C@@H](C(=O)N(C2=C(N1C(=O)C)C=C(C=C2)C#N)CC3=C(C=CC4=CC=CC=C43)OC)NC(=O)[C@H](C)NC
InChI
InChI=1S/C29H31N5O4/c1-17(31-4)28(36)32-27-18(2)34(19(3)35)25-14-20(15-30)10-12-24(25)33(29(27)37)16-23-22-9-7-6-8-21(22)11-13-26(23)38-5/h6-14,17-18,27,31H,16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
InChIKey
HIFDPWOYCPYURM-VFUKXHBFSA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CAS: 1467165-30-5
CID: 72714054
Formula: C29H31N5O4
MW: 513.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.6
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass513.23760449
Monoisotopic Mass513.23760449
Topological Polar Surface Area115 Ų
Heavy Atom Count38
Formal Charge0
Complexity933
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

Alternative Products

CatalogName
T211524-01XB2M54

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