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ACTIVE PHARMA INGREDIENTS

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1 USDMF

Synopsis

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Chemistry

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Also known as: Pentyde, Hamburger pentapeptide, 62087-72-3, Hepp, Human ige pentapeptide, Pentigetida

Molecular Formula

C₂₂H₃₆N₈O₁₁

Molecular Weight

588.6 g/mol

InChI Key

KQDIGHIVUUADBZ-PEDHHIEDSA-N

FDA UNII

YG3J18T1UX

1 2D Structure

Pentigide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2.1.2 InChI

InChI=1S/C22H36N8O11/c23-10(7-15(32)33)17(36)29-13(9-31)18(37)28-12(8-16(34)35)20(39)30-6-2-4-14(30)19(38)27-11(21(40)41)3-1-5-26-22(24)25/h10-14,31H,1-9,23H2,(H,27,38)(H,28,37)(H,29,36)(H,32,33)(H,34,35)(H,40,41)(H4,24,25,26)/t10-,11-,12-,13-,14-/m0/s1

2.1.3 InChI Key

KQDIGHIVUUADBZ-PEDHHIEDSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O

2.1.5 Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

YG3J18T1UX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Asp-ser-asp-pro-arg

2. Aspartyl-seryl-aspartyl-prolyl-arginine

3. Hepp

4. Human Ige Pentapeptide

5. Ige Pentapeptide

6. Pentapeptidedsdrr

7. Pentigide

8. Pentigide, (l-asp-d-ser-l-asp-l-pro-l-arg)-isomer

9. Pentyde

2.3.2 Depositor-Supplied Synonyms

1. Pentyde

2. Hamburger Pentapeptide

3. 62087-72-3

4. Hepp

5. Human Ige Pentapeptide

6. Pentigetida

7. Pentigetidum

8. Pentigetid

9. Ige Pentapeptide

10. Pentigide

11. Asp-ser-asp-pro-arg

12. Pentyde (tn)

13. Pentapeptide Dsdpr

14. Pentigetide (usan/inn)

15. Yg3j18t1ux

16. (2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic Acid

17. Hep-p

18. Pentigetide [usan:inn]

19. Pentigetidum [inn-latin]

20. Unii-yg3j18t1ux

21. Pentigetida [inn-spanish]

22. Pentapeptide-dsdpr

23. Pentigetide [mi]

24. Pentigetide [inn]

25. Pentigetide [usan]

26. Schembl29861

27. Aspartylserylaspartylprolylarginine

28. Dtxsid30977675

29. Chebi:135842

30. Hy-p3746

31. Zinc56897657

32. N(sup 2)-(1-(n-(n-l-alpha-aspartyl-l-seryl)-l-alpha-aspartyl)-l-prolyl)-l-arginine

33. Cs-0620399

34. D05423

35. L-aspartyl-l-seryl-l-aspartyl-l-prolyl-l-arginine

36. Q27294502

37. L-.alpha.-aspartyl-l-seryl-l-.alpha.-aspartyl-l-prolyl-l-arginine

38. L-arginine, N(sup 2)-(1-(n-(n-l-alpha-aspartyl-l-seryl)-l-alpha-aspartyl)-l-prolyl)-

39. (2s)-2-{[(2s)-1-[(2s)-2-[(2s)-2-[(2s)-2-amino-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic Acid

40. (s)-2-((s)-1-((s)-2-((s)-2-((s)-2-amino-3-carboxypropanamido)-3-hydroxypropanamido)-3-carboxypropanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanoic Acid

41. L-arginine, N(sup 2)-(1-(n-(n-l-.alpha.-aspartyl-l-seryl)-l-.alpha.-aspartyl)-l-prolyl)-

42. N(sup 2)-(1-(n-(n-l-.alpha.-aspartyl-l-seryl)-l-.alpha.-aspartyl)-l-prolyl)-l-arginine

43. N~2~-[{1-[2-({2-[(2-amino-3-carboxy-1-hydroxypropylidene)amino]-1,3-dihydroxypropylidene}amino)-3-carboxypropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene]arginine

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₆N₈O₁₁
Molecular Weight	588.6 g/mol
XLogP3	-9.2
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	588.25035399 g/mol
Monoisotopic Mass	588.25035399 g/mol
Topological Polar Surface Area	330 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1