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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Thymulin, Serum thymic factor, 63958-90-7, Thymic factor, Nonathymulin [inn], Serum thymic factor (porcine)

Molecular Formula

C₃₃H₅₄N₁₂O₁₅

Molecular Weight

858.9 g/mol

InChI Key

LIFNDDBLJFPEAN-BPSSIEEOSA-N

FDA UNII

9H198D04WL

A thymus-dependent nonapeptide found in normal blood. Stimulates the formation of E rosettes and is believed to be involved in T-cell differentiation.

1 2D Structure

Thymulin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1

2.1.3 InChI Key

LIFNDDBLJFPEAN-BPSSIEEOSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]1CCC(=O)N1

2.2 Other Identifiers

2.2.1 UNII

9H198D04WL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Circulating Factor, Thymic

2. Circulating Thymic Factor

3. Facteur Thymique Serique

4. Factor, Circulating Thymic

5. Factor, Serum Thymic

6. Factor, Thymic Circulating

7. Factor, Thymic Serum

8. Serique, Facteur Thymique

9. Serum Factor, Thymic

10. Serum Thymic Factor

11. Thymic Circulating Factor

12. Thymic Factor, Circulating

13. Thymic Factor, Serum

14. Thymic Serum Factor

15. Thymique Serique, Facteur

16. Thymulin

17. Thymuline

2.3.2 Depositor-Supplied Synonyms

1. Thymulin

2. Serum Thymic Factor

3. 63958-90-7

4. Thymic Factor

5. Nonathymulin [inn]

6. Serum Thymic Factor (porcine)

7. Thymic Serum Factor

8. 9h198d04wl

9. (2s)-4-amino-2-[[(2s)-2-[[2-[[2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-6-amino-2-[[(2s)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic Acid

10. Thymalin

11. N(sup 2)-(n-(n-(n-(n(sup 2)-(n-(n(sup 2)-(n-(-5-oxo-l-prolyl)-l-alanyl)-l-lysyl)-l-seryl)-l-glutaminyl)glycyl)glycyl)-l-seryl)-l-asparagine

12. Thymic Serum Factor (pig)

13. Thymulin (pig Peptide Moiety)

14. Unii-9h198d04wl

15. Thymulin, Lyophilized Powder

16. Mls000028679

17. Schembl2109423

18. Chembl2106455

19. Dtxsid10213801

20. Glxc-25916

21. Mfcd00076882

22. Smr000058784

23. Pglu-ala-lys-ser-gln-gly-gly-ser-asn-oh

24. Pyroglu-ala-lys-ser-gln-gly-gly-ser-asnoh

25. Q2007601

26. (3s,6s,9s,12s,21s,24s)-24-(2-amino-2-oxoethyl)-12-(3-amino-3-oxopropyl)-6-(4-aminobutyl)-9,21-bis(hydroxymethyl)-3-methyl-1,4,7,10,13,16,19,22-octaoxo-1-((s)-5-oxopyrrolidin-2-yl)-2,5,8,11,14,17,20,23-octaazapentacosan-25-oic Acid

27. (sup 2)n-(n-(n-(n-(sup 2)n-(n-(sup 2)n-(n-(-5-oxo-l-prolyl)-l-alanyl)-l-seryl)-l-glutaminyl)glycyl)glycyl)-l-seryl)-l-asparagine.

28. L-asparagine, 5-oxo-l-prolyl-l-alanyl-l-lysyl-l-seryl-l-glutaminylglycylglycyl-l-seryl-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₄N₁₂O₁₅
Molecular Weight	858.9 g/mol
XLogP3	-10.9
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	28
Exact Mass	858.38315906 g/mol
Monoisotopic Mass	858.38315906 g/mol
Topological Polar Surface Area	452 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1