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Also known as: Phbsp, Ph-bsp, Ara290, Ara-290, 1208243-50-8, Ara 290

Molecular Formula

C₅₁H₈₄N₁₆O₂₁

Molecular Weight

1257.3 g/mol

InChI Key

WZTIQQBMSJTRBR-WYKNNRPVSA-N

FDA UNII

9W5677JKDA

Cibinetide has been used in trials studying the basic science of Depression.

1 2D Structure

Cibinetide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid

2.1.2 InChI

InChI=1S/C51H84N16O21/c1-22(2)17-30(47(84)65-32(19-36(53)71)48(85)66-33(20-68)49(86)67-34(21-69)50(87)88)63-40(77)24(5)57-41(78)25(7-6-16-56-51(54)55)59-43(80)29(11-15-39(75)76)62-46(83)31(18-23(3)4)64-45(82)27(8-12-35(52)70)60-44(81)28(10-14-38(73)74)61-42(79)26-9-13-37(72)58-26/h22-34,68-69H,6-21H2,1-5H3,(H2,52,70)(H2,53,71)(H,57,78)(H,58,72)(H,59,80)(H,60,81)(H,61,79)(H,62,83)(H,63,77)(H,64,82)(H,65,84)(H,66,85)(H,67,86)(H,73,74)(H,75,76)(H,87,88)(H4,54,55,56)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

2.1.3 InChI Key

WZTIQQBMSJTRBR-WYKNNRPVSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

9W5677JKDA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ara-290

2. Ara290

3. Pglu-glu-gln-leu-glu-arg-ala-leu-asn-ser-ser

4. Phbsp Peptide

5. Pyroglutamate Helix B Surface Peptide

6. Pyroglutamate-glutamyl-glutaminyl-leucyl-glutamyl-arginyl-alanyl-leucyl-asparagyl-seryl-serine

7. Ueqleralnss

2.3.2 Depositor-Supplied Synonyms

1. Phbsp

2. Ph-bsp

3. Ara290

4. Ara-290

5. 1208243-50-8

6. Ara 290

7. Cibinetide [usan]

8. Pglu-glu-gln-leu-glu-arg-ala-leu-asn-ser-ser

9. 9w5677jkda

10. Pyr-glu-gln-leu-glu-arg-ala-leu-asn-ser-ser-oh

11. L-pyroglutamyl-l-glutamyl-l-glutaminyl-l-ieucyl-l-glutamyl-l-arginyl-l-alanyl-l-leucyl-l-asparaginyl-l-seryl-l-serine

12. L-pyroglutamyl-l-glutamyl-l-glutaminyl-l-leucyl-l-glutamyl-l-arginyl-l-alanyl-l-leucyl-l-asparaginyl-l-seryl-l-serine

13. Phbsp Peptide

14. Unii-9w5677jkda

15. Cibinetidecibinetide

16. Pyroglutamate Helix B Surface Peptide

17. Cibinetide [inn]

18. Cibinetide (usan/inn)

19. Cibinetide [who-dd]

20. Gtpl9677

21. Chembl3545305

22. Ex-a6264

23. Db13006

24. Pyroglutamate-glutamyl-glutaminyl-leucyl-glutamyl-arginyl-alanyl-leucyl-asparagyl-seryl-serine

25. L-serine, 5-oxo-l-prolyl-l-alpha-glutamyl-l-glutaminyl-l-leucyl-l-alpha-glutamyl-l-arginyl-l-alanyl-l-leucyl-l-asparaginyl-l-seryl-

26. D11218

27. Q27273306

28. L-pyr-l-glu-l-gln-l-leu-l-glu-l-arg-l-ala-l-leu-l-asn-l-ser-l-ser

29. L-serine, 5-oxo-l-prolyl-l-.alpha.-glutamyl-l-glutaminyl-l-leucyl-l-.alpha.-glutamyl-l-arginyl-l-alanyl-l-leucyl-l-asparaginyl-l-seryl-

2.4 Create Date

2015-07-11

3 Chemical and Physical Properties

Molecular Formula	C₅₁H₈₄N₁₆O₂₁
Molecular Weight	1257.3 g/mol
XLogP3	-7.7
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	42
Exact Mass	1256.59969375 g/mol
Monoisotopic Mass	1256.59969375 g/mol
Topological Polar Surface Area	623 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	2560
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1