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    Azaline

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 134457-26-4, Azaline a, Dtxsid20158714, 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh, Gnrh, ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-, (s)-n-((2r,4s,7r)-7-acetamido-2-amino-4-((n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl)(n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl)carbamoyl)-1-(4-chlorophenyl)-8-(naphthalen-2-yl)-3,6-dioxooctan-4-yl)-n-(((r)-2-amino-3-(pyridin-3-yl)propanoyl)-l-seryl)-1-(n6-isopropyl-l-lysyl)pyrrolidine-2-carboxamide
    Molecular Formula
    C74H106ClN23O12
    Molecular Weight
    1545.2  g/mol
    InChI Key
    XHCGTVHIQUXPRM-SSIREWOPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-N-[(2R,4S,7R)-7-acetamido-2-amino-4-[[(2S)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]-[(2S)-2-[[(2R)-2-amino-6-[(5-amino-1H-1,2,4-triazol-3-yl)amino]hexanoyl]amino]-4-methylpentanoyl]carbamoyl]-1-(4-chlorophenyl)-8-naphthalen-2-yl-3,6-dioxooctan-4-yl]-1-[(2S)-2-amino-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C74H106ClN23O12/c1-42(2)34-57(88-62(103)51(76)19-8-12-31-85-72-90-70(81)92-94-72)66(107)97(65(106)53(78)21-10-13-32-86-73-91-71(82)93-95-73)69(110)74(61(102)54(79)36-45-24-27-50(75)28-25-45,39-60(101)56(87-44(5)100)38-46-23-26-48-17-6-7-18-49(48)35-46)98(67(108)58(41-99)89-63(104)55(80)37-47-16-14-29-83-40-47)68(109)59-22-15-33-96(59)64(105)52(77)20-9-11-30-84-43(3)4/h6-7,14,16-18,23-29,35,40,42-43,51-59,84,99H,8-13,15,19-22,30-34,36-39,41,76-80H2,1-5H3,(H,87,100)(H,88,103)(H,89,104)(H4,81,85,90,92,94)(H4,82,86,91,93,95)/t51-,52+,53+,54-,55-,56-,57+,58+,59+,74+/m1/s1
    2.1.3 InChI Key
    XHCGTVHIQUXPRM-SSIREWOPSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)N(C(=O)C(CCCCNC1=NNC(=N1)N)N)C(=O)C(CC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)C(CC4=CC=C(C=C4)Cl)N)N(C(=O)C5CCCN5C(=O)C(CCCCNC(C)C)N)C(=O)C(CO)NC(=O)C(CC6=CN=CC=C6)N)NC(=O)C(CCCCNC7=NNC(=N7)N)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N(C(=O)[C@H](CCCCNC1=NNC(=N1)N)N)C(=O)[C@](CC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)C)(C(=O)[C@@H](CC4=CC=C(C=C4)Cl)N)N(C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCNC(C)C)N)C(=O)[C@H](CO)NC(=O)[C@@H](CC6=CN=CC=C6)N)NC(=O)[C@@H](CCCCNC7=NNC(=N7)N)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh

    2. Gnrh, Ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-

    3. Lhrh,-n-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

    2.2.2 Depositor-Supplied Synonyms

    1. 134457-26-4

    2. Azaline A

    3. Dtxsid20158714

    4. 1-acnal-2-cpa-3-pal-5,6-lys-8-ilys-10-ala-gnrh

    5. Gnrh, Ac-nal(1)-cpa(2)-pal(3)-lys(5,6)-ilys(8)-ala(10)-

    6. (s)-n-((2r,4s,7r)-7-acetamido-2-amino-4-((n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl)(n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl)carbamoyl)-1-(4-chlorophenyl)-8-(naphthalen-2-yl)-3,6-dioxooctan-4-yl)-n-(((r)-2-amino-3-(pyridin-3-yl)propanoyl)-l-seryl)-1-(n6-isopropyl-l-lysyl)pyrrolidine-2-carboxamide

    7. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl-n6-(5-amino-1h-a,2,4-triazol-3-yl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-

    8. Lhrh, N-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

    9. Lhrh,-n-acetyl-2-naphthylalanyl(1)-4-chlorophenylalanyl(2)-3-pyridylalanyl(3)-lysyl(5,6)-iodolysyl(8)-alanine(10)-

    10. N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-l-lysyl-n6-(5-amino-1h-1,2,4-triazol-3-yl)-d-lysyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-d-alaninamide

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 1545.2 g/mol
    Molecular Formula C74H106ClN23O12
    XLogP32.6
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count44
    Exact Mass1543.8079836 g/mol
    Monoisotopic Mass1543.8079836 g/mol
    Topological Polar Surface Area568 Ų
    Heavy Atom Count110
    Formal Charge0
    Complexity3010
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1