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D-KLVFFA

CAT: 0931-T80077-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80077-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
342877-55-8
Target
Beta Amyloid
Related Pathways
Neuroscience
Bioactivity
D-KLVFFA is an inhibitor of Amyloid-β aggregation, exhibiting an IC50 of 2.6 μM, and is applicable in the study of Alzheimer's disease [1].
Smiles
[C@@H](CC1=CC=CC=C1)(C(N[C@H](CC2=CC=CC=C2)C(N[C@@H](C(O)=O)C)=O)=O)NC([C@H](NC([C@H](NC([C@@H](CCCCN)N)=O)CC(C)C)=O)C(C)C)=O
Molecular Formula
C38H57N7O7
Molecular Weight
723.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

D-Klvffa
CAS Number342877-55-8
PubChem CID10122998
IUPAC Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
Molecular FormulaC38H57N7O7
Molecular Weight723.9
XLogP-0.7
Topological Polar Surface Area235
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count52
Formal Charge0
Complexity1150
SMILES
C[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)N
InChI
InChI=1S/C38H57N7O7/c1-23(2)20-29(42-33(46)28(40)18-12-13-19-39)36(49)45-32(24(3)4)37(50)44-31(22-27-16-10-7-11-17-27)35(48)43-30(21-26-14-8-6-9-15-26)34(47)41-25(5)38(51)52/h6-11,14-17,23-25,28-32H,12-13,18-22,39-40H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t25-,28-,29-,30-,31-,32-/m1/s1
InChIKey
MHTAOFNATLIOTI-XMPJBLIUSA-N
Chemical Structure
2D Structure
2D structure of D-Klvffa
CAS: 342877-55-8
CID: 10122998
Formula: C38H57N7O7
MW: 723.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight723.9
XLogP3-0.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass723.43194718
Monoisotopic Mass723.43194718
Topological Polar Surface Area235 Ų
Heavy Atom Count52
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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