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    Thymosine Beta(10)Arg

    PharmaCompass
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    2D Structure
    Also known as: 88160-82-1, Thymosine beta(10)arg, Thymosine beta10 arginine, Dtxsid20236864, Thymosin beta4, 1-(n-acetyl-l-alanine)-7-glycine-10-l-alanine-11-l-serine-15-l-alanine-27-l-threonine-30-l-threonine-39-l-arginine-40-l-serine-41-l-glutamic acid-42-l-isoleucine-
    Molecular Formula
    C205H341N53O75S
    Molecular Weight
    4780  g/mol
    InChI Key
    QVGGXIKDZJGHEA-NQRPSHEFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C205H341N53O75S/c1-21-100(8)157(249-181(308)120(59-68-147(272)273)221-146(271)94-217-168(295)129(75-86-334-20)233-188(315)136(93-156(290)291)244-193(320)141-55-43-84-257(141)203(330)130(54-34-42-83-213)238-189(316)134(91-154(286)287)239-165(292)103(11)218-111(19)267)195(322)220-105(13)167(294)246-138(95-259)192(319)241-132(89-112-45-25-24-26-46-112)186(313)243-135(92-155(288)289)187(314)226-113(47-27-35-76-206)169(296)219-104(12)166(293)222-114(48-28-36-77-207)172(299)240-131(87-98(4)5)185(312)227-115(49-29-37-78-208)170(297)225-119(53-33-41-82-212)180(307)252-160(106(14)262)199(326)237-128(65-74-153(284)285)184(311)253-161(107(15)263)198(325)236-122(58-67-144(215)269)176(303)230-124(61-70-149(276)277)177(304)223-116(50-30-38-79-209)173(300)242-133(90-145(216)270)190(317)255-162(108(16)264)201(328)245-137(88-99(6)7)204(331)258-85-44-56-142(258)194(321)256-163(109(17)265)200(327)234-118(52-32-40-81-211)171(298)231-127(64-73-152(282)283)183(310)254-164(110(18)266)202(329)251-159(102(10)23-3)196(323)235-125(62-71-150(278)279)179(306)228-121(57-66-143(214)268)175(302)229-123(60-69-148(274)275)178(305)224-117(51-31-39-80-210)174(301)247-139(96-260)191(318)232-126(63-72-151(280)281)182(309)250-158(101(9)22-2)197(324)248-140(97-261)205(332)333/h24-26,45-46,98-110,113-142,157-164,259-266H,21-23,27-44,47-97,206-213H2,1-20H3,(H2,214,268)(H2,215,269)(H2,216,270)(H,217,295)(H,218,267)(H,219,296)(H,220,322)(H,221,271)(H,222,293)(H,223,304)(H,224,305)(H,225,297)(H,226,314)(H,227,312)(H,228,306)(H,229,302)(H,230,303)(H,231,298)(H,232,318)(H,233,315)(H,234,327)(H,235,323)(H,236,325)(H,237,326)(H,238,316)(H,239,292)(H,240,299)(H,241,319)(H,242,300)(H,243,313)(H,244,320)(H,245,328)(H,246,294)(H,247,301)(H,248,324)(H,249,308)(H,250,309)(H,251,329)(H,252,307)(H,253,311)(H,254,310)(H,255,317)(H,256,321)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,332,333)/t100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,157-,158-,159-,160-,161-,162-,163-,164-/m0/s1
    2.1.3 InChI Key
    QVGGXIKDZJGHEA-NQRPSHEFSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Thymosine Beta(10)arg

    2. Thymosine Beta10 Arginine

    2.2.2 Depositor-Supplied Synonyms

    1. 88160-82-1

    2. Thymosine Beta(10)arg

    3. Thymosine Beta10 Arginine

    4. Dtxsid20236864

    5. Thymosin Beta4, 1-(n-acetyl-l-alanine)-7-glycine-10-l-alanine-11-l-serine-15-l-alanine-27-l-threonine-30-l-threonine-39-l-arginine-40-l-serine-41-l-glutamic Acid-42-l-isoleucine-

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 4780 g/mol
    Molecular Formula C205H341N53O75S
    XLogP3-38.2
    Hydrogen Bond Donor Count70
    Hydrogen Bond Acceptor Count84
    Rotatable Bond Count172
    Exact Mass4779.4286354 g/mol
    Monoisotopic Mass4777.4219257 g/mol
    Topological Polar Surface Area2140 Ų
    Heavy Atom Count334
    Formal Charge0
    Complexity11600
    Isotope Atom Count0
    Defined Atom Stereocenter Count49
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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