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Chemistry

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Also known as: Thymosin beta4 acetate, Thymosin beta(4), 77591-33-4, Timbetasin, Fx peptide, Thymosin beta4 (ox)

Molecular Formula

C₂₁₂H₃₅₀N₅₆O₇₈S

Molecular Weight

4963 g/mol

InChI Key

UGPMCIBIHRSCBV-XNBOLLIBSA-N

1 2D Structure

Thymosin Beta-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C212H350N56O78S/c1-16-106(7)166(261-190(323)131(64-75-160(292)293)231-172(305)109(10)228-174(307)134(78-91-347-15)245-196(329)140(98-165(302)303)255-201(334)147-53-39-88-266(147)209(342)135(52-29-38-87-221)250-197(330)139(97-164(300)301)254-198(331)143(100-269)229-113(14)276)204(337)246-129(62-73-158(288)289)187(320)233-118(47-24-33-82-216)179(312)252-137(94-114-42-19-18-20-43-114)194(327)253-138(96-163(298)299)195(328)237-121(50-27-36-85-219)181(314)258-144(101-270)199(332)239-119(48-25-34-83-217)178(311)251-136(92-104(3)4)193(326)236-116(45-22-31-80-214)175(308)235-122(51-28-37-86-220)189(322)263-168(110(11)273)207(340)249-133(66-77-162(296)297)192(325)264-169(111(12)274)206(339)248-126(58-69-152(224)279)184(317)243-128(61-72-157(286)287)186(319)234-120(49-26-35-84-218)180(313)256-142(95-153(225)280)211(344)268-90-40-54-148(268)202(335)257-141(93-105(5)6)210(343)267-89-41-55-149(267)203(336)259-145(102-271)200(333)238-117(46-23-32-81-215)177(310)244-132(65-76-161(294)295)191(324)265-170(112(13)275)208(341)262-167(107(8)17-2)205(338)247-130(63-74-159(290)291)188(321)241-125(57-68-151(223)278)183(316)242-127(60-71-156(284)285)185(318)232-115(44-21-30-79-213)176(309)240-124(56-67-150(222)277)173(306)227-108(9)171(304)226-99-154(281)230-123(59-70-155(282)283)182(315)260-146(103-272)212(345)346/h18-20,42-43,104-112,115-149,166-170,269-275H,16-17,21-41,44-103,213-221H2,1-15H3,(H2,222,277)(H2,223,278)(H2,224,279)(H2,225,280)(H,226,304)(H,227,306)(H,228,307)(H,229,276)(H,230,281)(H,231,305)(H,232,318)(H,233,320)(H,234,319)(H,235,308)(H,236,326)(H,237,328)(H,238,333)(H,239,332)(H,240,309)(H,241,321)(H,242,316)(H,243,317)(H,244,310)(H,245,329)(H,246,337)(H,247,338)(H,248,339)(H,249,340)(H,250,330)(H,251,311)(H,252,312)(H,253,327)(H,254,331)(H,255,334)(H,256,313)(H,257,335)(H,258,314)(H,259,336)(H,260,315)(H,261,323)(H,262,341)(H,263,322)(H,264,325)(H,265,324)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,345,346)/t106-,107-,108-,109-,110+,111+,112+,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-,143-,144-,145-,146-,147-,148-,149-,166-,167-,168-,169-,170-/m0/s1

2.1.3 InChI Key

UGPMCIBIHRSCBV-XNBOLLIBSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)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)N2CCCC2C(=O)NC(CC(C)C)C(=O)N3CCCC3C(=O)NC(CO)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(CCC(=O)N)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)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](CO)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)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)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](CCC(=O)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3,11,25,31,38-pentakis(de-n6-acetyl)-1,22,30,33-tetrakis(de-o3-phosphono)thymosin Beta 4 (human)

2. Fx Peptide

3. Thymosin .beta.-4

4. Thymosin Beta(4)

5. Thymosin Beta-4

6. Timbetasin

7. Tyb-4

2.2.2 Depositor-Supplied Synonyms

1. Thymosin Beta4 Acetate

2. Thymosin Beta(4)

3. 77591-33-4

4. Timbetasin

5. Fx Peptide

6. Thymosin Beta4 (ox)

7. Thymosin Beta4 (human)

8. Tbeta4

9. Thymosin ?4

10. Timbetasin [usan]

11. Unii-2d5mre3ssy

12. 2d5mre3ssy

13. Dtxsid70228259

14. Glxc-25753

15. Who 10716

16. Akos024457598

17. 274a429

18. Ac-sdkpdmaeiekfdksklkktetqeknplpsketieqekqages-oh

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₂₁₂H₃₅₀N₅₆O₇₈S
Molecular Weight	4963 g/mol
XLogP3	-43.5
Hydrogen Bond Donor Count	72
Hydrogen Bond Acceptor Count	88
Rotatable Bond Count	180
Exact Mass	4962.4930265 g/mol
Monoisotopic Mass	4960.4863169 g/mol
Topological Polar Surface Area	2250 Å²
Heavy Atom Count	347
Formal Charge	0
Complexity	12200
Isotope Atom Count	0
Defined Atom Stereocenter Count	47
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1