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    Antide

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 11Xls

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    2D Structure
    Also known as: Iturelix, 112568-12-4, Orf 23541, Nal-lys anatagonist, Orf-32541, Antide acetate
    Molecular Formula
    C82H108ClN17O14
    Molecular Weight
    1591.3  g/mol
    InChI Key
    QRYFGTULTGLGHU-NBERXCRTSA-N
    FDA UNII
    94055UOQ3Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(5R)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-(pyridine-3-carbonylamino)hexanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]pyridine-3-carboxamide
    2.1.2 InChI
    InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1
    2.1.3 InChI Key
    QRYFGTULTGLGHU-NBERXCRTSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCCNC(=O)C2=CN=CC=C2)NC(=O)C(CCCCNC(=O)C3=CN=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
    2.1.5 Isomeric SMILES
    C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    94055UOQ3Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. A8802 Compound

    2. Iturelix

    3. N-ac-nal(1)-4-cl-phe(2)-pal(3)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

    4. N-ac-nal(1)-4-cl-phe(2)-pal(3)-ser(4)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

    5. Nal-lys-gnrh

    6. Nal-lys-gnrhant

    7. Orf 23541

    8. Orf-23541

    2.3.2 Depositor-Supplied Synonyms

    1. Iturelix

    2. 112568-12-4

    3. Orf 23541

    4. Nal-lys Anatagonist

    5. Orf-32541

    6. Antide Acetate

    7. 94055uoq3y

    8. Nal-lys-gnrhant

    9. (n-acetyl-3-(naphhalen-2-yl)-d-alanyl)-p-chloro-d-phenylalanyl-3-(3-pyridyl)-d-alanyl-l-seryl-n(sup 6)-nicotinyl-l-lysyl-n(sup 6)-nicotinyl-d-lysyl-l-leucyl-n(sup 6)-isopropyl-l-lysyl-l-prolyl-d-alaninamide

    10. Nal-lys-gnrh

    11. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(3-pyridinylcarbonyl)-l-lysyl-n6-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n6-(1-meth Ylethyl)-l-lysyl-l-prolyl-

    12. Orf-23541

    13. Iturelix [usan:inn]

    14. Brn 4866881

    15. Unii-94055uoq3y

    16. Iturelix [usan]

    17. Iturelix [inn]

    18. Iturelix [who-dd]

    19. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(3-pyridinylcarbonyl)-l-lysyl-n6-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-

    20. N-ac-nal(1)-4-cl-phe(2)-pal(3)-ser(4)-nic-lys(5)-nic-lys(6)-leu(7)-i-lys(8)-pro(9)-ala(10)-nh2

    21. Gtpl3854

    22. Schembl1649367

    23. Chembl3989438

    24. Dtxsid201033848

    25. Akos015896023

    26. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n(sup 6)-(3-pyridinylcarbonyl)-l-lysyl-n(sup 6)-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n(sup 6)-(1-methylethyl)-l-lysyl-l-prolyl-

    27. D-alaninamide, N-acetyl-3-(naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n(sup 6)-3-pyridinylcarbonyl)-l-lysyl-n(sup 6)-(3-pyridinylcarbonyl)-d-lysyl-l-leucyl-n(sup 6)-(1-methylethyl)-l-lysyl-l-prolyl-

    28. 568a124

    29. D 21074

    30. Q27888363

    31. N-acetyl-3-(2-naphthyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridyl)-d-alanyl-l-seryl-n6-nicotinoyl-l-lysyl-n6-nicotinoyl-d-lysyl-l-leucyl-n6-isopropyl-l-lysyl-l-prolyl-d-alaninamide

    2.4 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 1591.3 g/mol
    Molecular Formula C82H108ClN17O14
    XLogP35
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count46
    Exact Mass1589.7950189 g/mol
    Monoisotopic Mass1589.7950189 g/mol
    Topological Polar Surface Area454 Ų
    Heavy Atom Count114
    Formal Charge0
    Complexity3110
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Hormone Antagonists

    Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. (See all compounds classified as Hormone Antagonists.)