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AT-406 HCl

CAT: 1410-M17137-01Size: 1 EachDry Ice: NoHazardous: No
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Description
AT-406, an orally active antagonist of multiple inhibitor of apoptosis proteins (IAP) .
CAS Number
1071992-57-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
598.19
Molecular Formula
C32H44ClN5O4
Notes
Research use only, not for human use.
Receptor
Apoptosis protein

Chemical Information

Xevinapant Hydrochloride
CAS Number1071992-57-8
PubChem CID25022339
IUPAC Name(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
Molecular FormulaC32H44ClN5O4
Molecular Weight598.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity896
SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC.Cl
InChI
InChI=1S/C32H43N5O4.ClH/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40);1H/t22-,25+,26-,27-;/m0./s1
InChIKey
DBXTZCYPHKJCHF-ZZPLZQMBSA-N
Chemical Structure
2D Structure
2D structure of Xevinapant Hydrochloride
CAS: 1071992-57-8
CID: 25022339
Formula: C32H44ClN5O4
MW: 598.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass597.3081826
Monoisotopic Mass597.3081826
Topological Polar Surface Area111 Ų
Heavy Atom Count42
Formal Charge0
Complexity896
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
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ABC-TC1216T-406
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