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Hexa-D-arginine TFA

CAT: 1410-M29859Size: 1 EachDry Ice: NoHazardous: No
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Description
Hexa-D-arginine TFA (Furin Inhibitor II TFA) is an inhibitor of furin (Ki values are 0.106, 0.58 and 13.2 μM for furin, PACE4 and PC1 respectively) .
CAS Number
958204-56-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1068.17
Molecular Formula
C38H76F3N25O8
Notes
Research use only, not for human use.
Receptor
Ki: 106 nM (Furin), 580 nM (PACE4) and 13.2 μM (PC1)

Chemical Information

Furin Inhibitor II TFA
CAS Number958204-56-3
PubChem CID154727723
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
Molecular FormulaC38H76F3N25O8
Molecular Weight1068.2
Topological Polar Surface Area638
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Heavy Atom Count74
Formal Charge0
Complexity1830
SMILES
C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N)CN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C36H75N25O6.C2HF3O2/c37-19(7-1-13-51-31(39)40)26(63)58-21(9-3-15-53-33(43)44)28(65)60-23(11-5-17-55-35(47)48)30(67)61-24(12-6-18-56-36(49)50)29(66)59-22(10-4-16-54-34(45)46)27(64)57-20(25(38)62)8-2-14-52-32(41)42;3-2(4,5)1(6)7/h19-24H,1-18,37H2,(H2,38,62)(H,57,64)(H,58,63)(H,59,66)(H,60,65)(H,61,67)(H4,39,40,51)(H4,41,42,52)(H4,43,44,53)(H4,45,46,54)(H4,47,48,55)(H4,49,50,56);(H,6,7)/t19-,20-,21-,22-,23-,24-;/m0./s1
InChIKey
PWFVPQZWAYQQHX-HXDXACSPSA-N
Chemical Structure
2D Structure
2D structure of Furin Inhibitor II TFA
CAS: 958204-56-3
CID: 154727723
Formula: C38H76F3N25O8
MW: 1068.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1068.2
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count18
Rotatable Bond Count35
Exact Mass1067.62607897
Monoisotopic Mass1067.62607897
Topological Polar Surface Area638 Ų
Heavy Atom Count74
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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