Birinapant
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
Molecular Identity
Birinapant
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID: 49836020
Birinapant is a dipeptide.
2D Structure
Properties
C42H56F2N8O6
Molecular Formula
806.90
Molecular Weight
g/mol
806.4291
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
195
TPSA
May have limited oral absorption
8
H-Bond Donors
10
H-Bond Acceptors
1350
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C(=O)N1CC(CC1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)O)NC(=O)C(C)NCIsomeric SMILES
SMILES: CC[C@@H](C(=O)N1C[C@H](C[C@H]1CC2=C(NC3=C2C=CC(=C3)F)C4=C(C5=C(N4)C=C(C=C5)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)O)NC(=O)[C@H](C)NCSynonyms(20)
Birinapant1260251-31-7TL-32711TL32711TL 32711(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide6O4Z07B57RDTXSID30155057birinapantum(2S)-N-((2S)-1-((2R,4S)-2-((6-fluoro-2-(6-fluoro-3-(((2R,4S)-4-hydroxy-1-((2S)-2-(((2S)-2-(methylamino)propanoyl)amino)butanoyl)pyrrolidin-2-yl)methyl)-1H-indol-2-yl)-1H-indol-3-yl)methyl)-4-hydroxypyrrolidin-1-yl)-1-oxobutan-2-yl)-2-(methylamino)propanamideRefChem:917222DTXCID2077548Propanamide, N,N'-((6,6'-difluoro(2,2'-bi-1H-indole)-3,3'-diyl)bis(methylene((2R,4S)-4-hydroxy-2,1-pyrrolidinediyl)((1S)-1-ethyl-2-oxo-2,1-ethanediyl)))bis(2-(methylamino)-,(2S,2'S)-Birinapant (TL32711)MFCD25976869
Data from PubChem (NCBI)
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