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Chemical structure of Rusfertide

GC74315

Rusfertide

Also known as (2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

Rusfertide is a peptide mimetic of natural hepcidin, which targets and degrades ferroportin, reduces serum iron and transferrin-saturation, and thus regulates the production of red blood cells

ChemicalCAS1628323-80-7MW2441.95FormulaC114H181N27O28S2
CAS number
1628323-80-7
Molecular weight
2441.95
Formula
C114H181N27O28S2
Solubility
DMSO ： ≥ 100 mg/mL (40·95 mM)
InChIKey
JRVOBXXOZFTSRF-GVIPULMVSA-N
Catalogue number
GC74315
Brand
GLPBIO
Computed properties PubChem CID 155884410 · XLogP -1.5 · TPSA 924 Ų · H-bond donors 29
XLogP
-1.5
TPSA
924 Ų
H-bond donors
29
H-bond acceptors
34
Rotatable bonds
67
Heavy atoms
171

SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCC(=O)O)CC6=CC=CC=C6)C(=O)O

Computed descriptors from PubChem (CID 155884410), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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