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Alloferon trifluoroacetate

CAT: 0926-FA13240-01Size: 2 mgDry Ice: NoHazardous: No
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CAS Number
347884-61-1
Synonyms
His-Gly-Val-Ser-Gly-His-Gly-Gln-His-Gly-Val-His-Gly trifluoroacetate
MDL Number
MFCD06656080
Smiles
CC (C) [C@@H] (C (=O) N[C@@H] (CC1=CN=CN1) C (=O) NCC (=O) O) NC (=O) CNC (=O) [C@H] (CC2=CN=CN2) NC (=O) [C@H] (CCC (=O) N) NC (=O) CNC (=O) [C@H] (CC3=CN=CN3) NC (=O) CNC (=O) [C@H] (CO) NC (=O) [C@H] (C (C) C) NC (=O) CNC (=O) [C@H] (CC4=CN=CN4) N
Molecular Formula
C52H76N22O16• (C2HF3O2) x
Molecular Weight
1,265.3 g/mol
Controlled
No

Chemical Information

Alloferon

immunomodulator; active ingredient of the antiviral agent allokine-alpha

CAS Number347884-61-1
PubChem CID16200124
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
Molecular FormulaC52H76N22O16
Molecular Weight1265.3
XLogP-9.3
Topological Polar Surface Area591
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count21
Rotatable Bond Count39
Heavy Atom Count90
Formal Charge0
Complexity2510
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C52H76N22O16/c1-25(2)43(51(89)71-35(10-30-14-58-24-67-30)48(86)63-19-42(81)82)74-41(80)18-61-47(85)34(9-29-13-57-23-66-29)70-50(88)32(5-6-37(54)76)68-38(77)15-60-46(84)33(8-28-12-56-22-65-28)69-39(78)16-62-49(87)36(20-75)72-52(90)44(26(3)4)73-40(79)17-59-45(83)31(53)7-27-11-55-21-64-27/h11-14,21-26,31-36,43-44,75H,5-10,15-20,53H2,1-4H3,(H2,54,76)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,83)(H,60,84)(H,61,85)(H,62,87)(H,63,86)(H,68,77)(H,69,78)(H,70,88)(H,71,89)(H,72,90)(H,73,79)(H,74,80)(H,81,82)/t31-,32-,33-,34-,35-,36-,43-,44-/m0/s1
InChIKey
XCAPMVINJNSTAF-WXPUDEETSA-N
Chemical Structure
2D Structure
2D structure of Alloferon
CAS: 347884-61-1
CID: 16200124
Formula: C52H76N22O16
MW: 1265.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1265.3
XLogP3-9.3
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count21
Rotatable Bond Count39
Exact Mass1264.58096443
Monoisotopic Mass1264.58096443
Topological Polar Surface Area591 Ų
Heavy Atom Count90
Formal Charge0
Complexity2510
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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