Also known as: 616204-22-9, Acetyl hexapeptide, Argireline acetate, Argireline acetate anti-aging cosmetic peptide, Schembl223824, (4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Molecular Formula

C₃₄H₆₀N₁₄O₁₂S

Molecular Weight

889.0 g/mol

InChI Key

RJZNPROJTJSYLC-LLINQDLYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1

2.1.3 InChI Key

RJZNPROJTJSYLC-LLINQDLYSA-N

2.1.4 Canonical SMILES

CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N

2.1.5 Isomeric SMILES

CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Ac-eemqrr-nh2

2. Acetyl Hexapeptide-8

3. Acetyl-glutamyl-glutamyl-methionyl-glutaminyl-arginyl-argininamide

2.2.2 Depositor-Supplied Synonyms

1. 616204-22-9

2. Acetyl Hexapeptide

3. Argireline Acetate

4. Argireline Acetate Anti-aging Cosmetic Peptide

5. Schembl223824

6. (4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-5-amino-1-[[(2s)-1-[[(2s)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic Acid

7. (6s,9s,12s,15s,18s,21s)-21-acetamido-1-amino-12-(3-amino-3-oxopropyl)-6-carbamoyl-18-(2-carboxyethyl)-9-(3-guanidinopropyl)-1-imino-15-(2-(methylthio)ethyl)-8,11,14,17,20-pentaoxo-2,7,10,13,16,19-hexaazatetracosan-24-oic Acid

8. N-acetyl-l-alpha-glutamyl-l-alpha-glutamyl-l-methionyl-l-glutaminyl-l-arginyl-l-argininamide

9. Schembl22265244

10. Argireline(acetyl Hexapeptide-3)

11. Molport-009-194-173

12. Amy25367

13. Ex-a6258

14. Hy-p0033

15. Ac8712

16. Akos015994631

17. Zinc169719042

18. Cs-5101

19. Hs-2002

20. Ac-28736

21. 204a229

22. A868667

23. J-700142

24. Q-200583

25. Ac-glu-glu-met-glu-arg-arg-nh2;n-acetyl-l-alpha-glutamyl-l-alpha-glutamyl-l-methionyl-l-glutaminyl-l-arginyl-l-argininamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₆₀N₁₄O₁₂S
Molecular Weight	889.0 g/mol
XLogP3	-6.3
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	32
Exact Mass	888.42358458 g/mol
Monoisotopic Mass	888.42358458 g/mol
Topological Polar Surface Area	490 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Argireline

Argireline

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