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ACT-451840

CAT: 0127-BUP21025-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21025-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1984890-99-4
Synonyms
ACT451840
Purity
=95%
Smiles
CC(=O)N1CCN(CC1)c1ccc(CN([C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(cc3)C#N)CC2)C(=O)C=Cc2ccc(cc2)C(C)(C)C)cc1

Chemical Information

Act-451840

ACT-451840 has been used in trials studying Malaria.

CAS Number1984890-99-4
PubChem CID53303762
IUPAC Name(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
Molecular FormulaC47H54N6O3
Molecular Weight751.0
XLogP6.9
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count56
Formal Charge0
Complexity1340
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN([C@@H](CC3=CC=CC=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)C(=O)/C=C/C6=CC=C(C=C6)C(C)(C)C
InChI
InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1
InChIKey
BQZUYCCCNXOADJ-TVNMEPFQSA-N
Chemical Structure
2D Structure
2D structure of Act-451840
CAS: 1984890-99-4
CID: 53303762
Formula: C47H54N6O3
MW: 751.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight751.0
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass750.42573961
Monoisotopic Mass750.42573961
Topological Polar Surface Area91.2 Ų
Heavy Atom Count56
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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