Rusfertide
(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
Molecular Identity
Rusfertide
(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
PubChem CID: 155884410
2D Structure
Properties
C114H181N27O28S2
Molecular Formula
2442.00
Molecular Weight
g/mol
2441.3044
Exact Mass
Da
-1.5
XLogP
Drug-like (Lipinski: < 5)
924
TPSA
May have limited oral absorption
29
H-Bond Donors
34
H-Bond Acceptors
5090
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)N1)C(C)CC)NC(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CNC=N5)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)CC(C)C)C(=O)NC(CCCCN)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCC(=O)O)CC6=CC=CC=C6)C(=O)OIsomeric SMILES
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)OSynonyms(20)
Rusfertide [USAN]XM71MYX0IQPTG-300FBPTG-300RUSFERTIDE [INN]L-LYSINAMIDE, N-(3-METHYL-1-OXOBUTYL)-L-.ALPHA.-ASPARTYL-L-THREONYL-L-HISTIDYL-L-PHENYLALANYL-L-PROLYL-L-CYSTEINYL-L-ISOLEUCYL-N6-(N-(1-OXOHEXADECYL)-L-.GAMMA.-GLUTAMYL)-L-LYSYL-L-PHENYLALANYL-L-.ALPHA.-GLUTAMYL-L-PROLYL-L-ARGINYL-L-SERYL-L-LYSYLGLYCYL-L-CYSTEINYL-N-(3-METHYL-1-OXOBUTYL)-L-.ALPHA.-ASPARTYL-L-THREONYL-L-HISTIDYL-L-PHENYLALANYL-L-PROLYL-L-CYSTEINYL-L-ISOLEUCYL-N6-(N-(1-OXOHEXADECYL)-L-.GAMMA.-GLUTAMYL)-L-LYSYL-L-PHENYLALANYL-L-.ALPHA.-GLUTAMYL-L-PROLYL-L-ARGINYL-L-SERYL-L-LYSYLGLYCYL-L-CYSTEINYL-L-LYSINAMIDERefChem:180332Hepcidin Agonist PTG-300Hepcidin Mimetic PTG-300PTG300ISOVALERYL-ASP-THR-HIS-PHE-PRO-CYCLO(CYS-ILE-LYS(PALM-GAMMA-GLU)-PHE-GLU-PRO-ARG-SER-LYS-GLY-CYS)-LYS-NH2L-LYSINAMIDE, N-(3-METHYL-1-OXOBUTYL)-L-ALPHA-ASPARTYL-L-THREONYL-L-HISTIDYL-L-PHENYLALANYL-L-PROLYL-L-CYSTEINYL-L-ISOLEUCYL-N6-(N-(1-OXOHEXADECYL)-L-GAMMA-GLUTAMYL)-L-LYSYL-L-PHENYLALANYL-L-ALPHA-GLUTAMYL-L-PROLYL-L-ARGINYL-L-SERYL-L-LYSYLGLYCYL-L-CYSTEINYL-N-(3-METHYL-1-OXOBUTYL)-L-ALPHA-ASPARTYL-L-THREONYL-L-HISTIDYL-L-PHENYLALANYL-L-PROLYL-L-CYSTEINYL-L-ISOLEUCYL-N6-(N-(1-OXOHEXADECYL)-L-GAMMA-GLUTAMYL)-L-LYSYL-L-PHENYLALANYL-L-ALPHA-GLUTAMYL-L-PROLYL-L-ARGINYL-L-SERYL-L-LYSYLGLYCYL-L-CYSTEINYL-L-LYSINAMIDEPTG 300
Data from PubChem (NCBI)
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