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    Tesamorelin Acetate
    Also known as: 901758-09-6, Th9507, Unii-lgw5h38ve3, Tesamorelin acetate [usan], Lgw5h38ve3, (3e)-hex-3-enoylsomatoliberin (human) acetate (salt)
    Molecular Formula
    C223H370N72O69S
    Molecular Weight
    5196  g/mol
    InChI Key
    LAJZPRPPHHRDIK-BCEXXFMNSA-N
    1 2D Structure

    Tesamorelin Acetate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetic acid;(4S)-4-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(E)-hex-3-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C221H366N72O67S.C2H4O2/c1-25-28-30-53-163(308)260-145(92-120-54-58-122(299)59-55-120)198(343)255-116(21)179(324)276-150(96-169(316)317)199(344)256-117(22)180(325)291-172(111(16)26-2)214(359)284-147(91-119-43-31-29-32-44-119)206(351)293-174(118(23)298)215(360)285-149(95-162(230)307)205(350)289-155(104-297)210(355)280-146(93-121-56-60-123(300)61-57-121)203(348)267-130(51-41-83-248-220(240)241)186(331)266-126(46-34-36-78-223)197(342)290-171(110(14)15)212(357)283-141(87-106(6)7)183(328)252-100-166(311)258-133(63-70-157(225)302)190(335)278-144(90-109(12)13)202(347)288-152(101-294)208(353)257-115(20)178(323)262-128(49-39-81-246-218(236)237)185(330)265-125(45-33-35-77-222)189(334)277-143(89-108(10)11)201(346)279-142(88-107(8)9)200(345)272-137(66-73-160(228)305)195(340)282-151(97-170(318)319)207(352)292-173(112(17)27-3)213(358)274-139(76-85-361-24)196(341)287-153(102-295)209(354)268-131(52-42-84-249-221(242)243)187(332)270-135(64-71-158(226)303)192(337)269-132(62-69-156(224)301)182(327)251-99-165(310)259-134(67-74-167(312)313)191(336)286-154(103-296)211(356)281-148(94-161(229)306)204(349)273-136(65-72-159(227)304)193(338)271-138(68-75-168(314)315)194(339)264-124(47-37-79-244-216(232)233)181(326)250-98-164(309)253-113(18)176(321)261-127(48-38-80-245-217(234)235)184(329)254-114(19)177(322)263-129(50-40-82-247-219(238)239)188(333)275-140(175(231)320)86-105(4)5;1-2(3)4/h28-32,43-44,54-61,105-118,124-155,171-174,294-300H,25-27,33-42,45-53,62-104,222-223H2,1-24H3,(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H2,230,307)(H2,231,320)(H,250,326)(H,251,327)(H,252,328)(H,253,309)(H,254,329)(H,255,343)(H,256,344)(H,257,353)(H,258,311)(H,259,310)(H,260,308)(H,261,321)(H,262,323)(H,263,322)(H,264,339)(H,265,330)(H,266,331)(H,267,348)(H,268,354)(H,269,337)(H,270,332)(H,271,338)(H,272,345)(H,273,349)(H,274,358)(H,275,333)(H,276,324)(H,277,334)(H,278,335)(H,279,346)(H,280,355)(H,281,356)(H,282,340)(H,283,357)(H,284,359)(H,285,360)(H,286,336)(H,287,341)(H,288,347)(H,289,350)(H,290,342)(H,291,325)(H,292,352)(H,293,351)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H4,232,233,244)(H4,234,235,245)(H4,236,237,246)(H4,238,239,247)(H4,240,241,248)(H4,242,243,249);1H3,(H,3,4)/b30-28+;/t111-,112-,113-,114-,115-,116-,117-,118+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,171-,172-,173-,174-;/m0./s1
    2.1.3 InChI Key
    LAJZPRPPHHRDIK-BCEXXFMNSA-N
    2.1.4 Canonical SMILES
    CCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)N.CC(=O)O
    2.1.5 Isomeric SMILES
    CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N.CC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Egrifta

    2. Tesamorelin

    3. Th-9507

    4. Th9507

    2.2.2 Depositor-Supplied Synonyms

    1. 901758-09-6

    2. Th9507

    3. Unii-lgw5h38ve3

    4. Tesamorelin Acetate [usan]

    5. Lgw5h38ve3

    6. (3e)-hex-3-enoylsomatoliberin (human) Acetate (salt)

    2.3 Create Date
    2009-08-20
    3 Chemical and Physical Properties
    Molecular Weight 5196 g/mol
    Molecular Formula C223H370N72O69S
    Hydrogen Bond Donor Count84
    Hydrogen Bond Acceptor Count78
    Rotatable Bond Count187
    Exact Mass5194.7444797 g/mol
    Monoisotopic Mass5192.7377700 g/mol
    Topological Polar Surface Area2400 Ų
    Heavy Atom Count365
    Formal Charge0
    Complexity12800
    Isotope Atom Count0
    Defined Atom Stereocenter Count44
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Growth Substances

    Signal molecules that are involved in the control of cell growth and differentiation. (See all compounds classified as Growth Substances.)

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