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Hexa-His TFA 5mg

CAT: 0628-A23223-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23223-5Size:5 mg
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CAS Number
1456728-20-3

Chemical Information

Hexa-His (TFA)
CAS Number1456728-20-3
PubChem CID163322642
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC38H45F3N18O9
Molecular Weight954.9
Topological Polar Surface Area418
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count23
Heavy Atom Count68
Formal Charge0
Complexity1580
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C36H44N18O7.C2HF3O2/c37-25(1-19-7-38-13-44-19)31(55)50-26(2-20-8-39-14-45-20)32(56)51-27(3-21-9-40-15-46-21)33(57)52-28(4-22-10-41-16-47-22)34(58)53-29(5-23-11-42-17-48-23)35(59)54-30(36(60)61)6-24-12-43-18-49-24;3-2(4,5)1(6)7/h7-18,25-30H,1-6,37H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,50,55)(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,60,61);(H,6,7)/t25-,26-,27-,28-,29-,30-;/m0./s1
InChIKey
MAXXJEOKEOXUTK-FLQHCAAPSA-N
Chemical Structure
2D Structure
2D structure of Hexa-His (TFA)
CAS: 1456728-20-3
CID: 163322642
Formula: C38H45F3N18O9
MW: 954.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight954.9
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count23
Exact Mass954.35689957
Monoisotopic Mass954.35689957
Topological Polar Surface Area418 Ų
Heavy Atom Count68
Formal Charge0
Complexity1580
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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