Xevinapant
(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
Molecular Identity
Xevinapant
(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
PubChem CID: 25022340
2D Structure
Properties
C32H43N5O4
Molecular Formula
561.70
Molecular Weight
g/mol
561.3315
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
111
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
896
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)C(C)NC)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4Isomeric SMILES
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)NCSynonyms(20)
Xevinapant1071992-99-8AT-406AT406Debio 1143Debio-1143Iap inhibitor AT-406SM-406CHEMBL2158051N65WC8PXDDMSC2735845A(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-carboxamideNSC-764757DTXSID50648496D-1143
Data from PubChem (NCBI)
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Drug Network
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