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    Rusfertide

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Rusfertide [usan], Xm71myx0iq, Ptg-300fb, Ptg-300, 1628323-80-7, Isovaleryl-asp-thr-his-phe-pro-cyclo(cys-ile-lys(palm-gamma-glu)- phe-glu-pro-arg-ser-lys-gly-cys)-lys-nh2
    Molecular Formula
    C114H181N27O28S2
    Molecular Weight
    2442.0  g/mol
    InChI Key
    JRVOBXXOZFTSRF-GVIPULMVSA-N
    FDA UNII
    XM71MYX0IQ
    Rusfertide is an injectable peptide mimetic of hepcidin (hepcidin antimicrobial peptide; HAMP; putative liver tumor regressor; PLTR; liver-expressed antimicrobial peptide 1; LEAP-1) with potential use in the treatment of iron deficiency anemia and iron overload secondary to hematologic disorders. Upon administration, rusfertide mimics endogenous hepcidin, a protein primarily produced in hepatocytes, and increases hepcidin levels. As hepcidin plays a key role in the homeostasis of systemic iron, rusfertide may serve to normalize iron levels. Low levels of endogenous hepcidin are associated with iron overload secondary to excessive absorption of iron as seen in beta thalassemia and paradoxically with iron deficiency anemia.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (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
    2.1.2 InChI
    InChI=1S/C114H181N27O28S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-26-46-90(145)125-79(113(168)169)47-49-89(144)121-53-32-29-42-76-99(154)133-80(58-71-36-22-20-23-37-71)101(156)132-78(48-50-93(148)149)111(166)140-55-34-44-87(140)107(162)130-77(43-33-54-122-114(118)119)100(155)136-84(64-142)104(159)129-75(41-28-31-52-116)98(153)123-63-92(147)127-85(105(160)128-74(97(117)152)40-27-30-51-115)65-170-171-66-86(106(161)138-95(69(5)8-2)109(164)131-76)137-108(163)88-45-35-56-141(88)112(167)83(59-72-38-24-21-25-39-72)135-102(157)81(60-73-62-120-67-124-73)134-110(165)96(70(6)143)139-103(158)82(61-94(150)151)126-91(146)57-68(3)4/h20-25,36-39,62,67-70,74-88,95-96,142-143H,7-19,26-35,40-61,63-66,115-116H2,1-6H3,(H2,117,152)(H,120,124)(H,121,144)(H,123,153)(H,125,145)(H,126,146)(H,127,147)(H,128,160)(H,129,159)(H,130,162)(H,131,164)(H,132,156)(H,133,154)(H,134,165)(H,135,157)(H,136,155)(H,137,163)(H,138,161)(H,139,158)(H,148,149)(H,150,151)(H,168,169)(H4,118,119,122)/t69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-/m0/s1
    2.1.3 InChI Key
    JRVOBXXOZFTSRF-GVIPULMVSA-N
    2.1.4 Canonical 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)O
    2.1.5 Isomeric 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
    2.2 Other Identifiers
    2.2.1 UNII
    XM71MYX0IQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Rusfertide [usan]

    2. Xm71myx0iq

    3. Ptg-300fb

    4. Ptg-300

    5. 1628323-80-7

    6. Isovaleryl-asp-thr-his-phe-pro-cyclo(cys-ile-lys(palm-gamma-glu)- Phe-glu-pro-arg-ser-lys-gly-cys)-lys-nh2

    7. Rusfertide [inn]

    8. Unii-xm71myx0iq

    9. Who 11456

    10. 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-

    11. 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-lysinamide

    2.4 Create Date
    2021-04-15
    3 Chemical and Physical Properties
    Molecular Weight 2442.0 g/mol
    Molecular Formula C114H181N27O28S2
    XLogP3-1.5
    Hydrogen Bond Donor Count29
    Hydrogen Bond Acceptor Count34
    Rotatable Bond Count67
    Exact Mass2441.3044354 g/mol
    Monoisotopic Mass2440.3010806 g/mol
    Topological Polar Surface Area924 Ų
    Heavy Atom Count171
    Formal Charge0
    Complexity5090
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1