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Z-LEHD-FMK TFA

CAT: 1568-C12596-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C12596-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
524746-03-0
Synonyms
Caspase-9 Inhibitor
Target
Caspase
Applications
Apoptosis
Smiles
CC (C) CC (C (=O) NC (CCC (=O) OC) C (=O) NC (CC1=CN=CN1) C (=O) NC (CC (=O) OC) C (=O) CF) NC (=O) OCC2=CC=CC=C2.C (=O) (C (F) (F) F) O
Molecular Formula
C34H44F4N6O12
Additionnal Information
Z-LEHD-FMK TFA (Caspase-9 Inhibitor) is a cell-permeable, competitive and irreversible inhibitor of enzyme caspase-9, which helps in cell survival.
Storage Conditions
2 years -80 in solvent

Chemical Information

Z-Lehd-fmk tfa
CAS Number524746-03-0
PubChem CID138375814
IUPAC Namemethyl (4S)-5-[[(2S)-1-[[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
Molecular FormulaC34H44F4N6O12
Molecular Weight804.7
Topological Polar Surface Area261
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count23
Heavy Atom Count56
Formal Charge0
Complexity1220
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C32H43FN6O10.C2HF3O2/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4;3-2(4,5)1(6)7/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46);(H,6,7)/t22-,23-,24-,25-;/m0./s1
InChIKey
XCKBDLPYFKIMOO-NATPOTRJSA-N
Chemical Structure
2D Structure
2D structure of Z-Lehd-fmk tfa
CAS: 524746-03-0
CID: 138375814
Formula: C34H44F4N6O12
MW: 804.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight804.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count23
Exact Mass804.29533351
Monoisotopic Mass804.29533351
Topological Polar Surface Area261 Ų
Heavy Atom Count56
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes