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Birinapant

CAT: 0931-T6007-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T6007-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1260251-31-7
Target
Apoptosis, HIV Protease, IAP
Related Pathways
Proteases/Proteasome, Microbiology/Virology, Apoptosis
Purity
0.9978
Bioactivity
Birinapant (TL32711) is a synthetic small molecule that is both a peptidomimetic of second mitochondrial-derived activator of caspases (SMAC) and inhibitor of IAP (Inhibitor of Apoptosis Protein) family proteins, with potential antineoplastic activity.
Smiles
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)NC
Molecular Formula
C42H56F2N8O6
Molecular Weight
806.94
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Birinapant

Birinapant is a dipeptide.

CAS Number1260251-31-7
PubChem CID49836020
IUPAC Name(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 FormulaC42H56F2N8O6
Molecular Weight806.9
XLogP3.3
Topological Polar Surface Area195
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1350
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)NC
InChI
InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
InChIKey
PKWRMUKBEYJEIX-DXXQBUJASA-N
Chemical Structure
2D Structure
2D structure of Birinapant
CAS: 1260251-31-7
CID: 49836020
Formula: C42H56F2N8O6
MW: 806.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight806.9
XLogP33.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass806.42908786
Monoisotopic Mass806.42908786
Topological Polar Surface Area195 Ų
Heavy Atom Count58
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP10037-01Birinapant
A4219-5.1Birinapant (TL32711)

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