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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Npc-567, Npc 567, 109333-26-8, (d-arg0,hyp3,d-phe7)-bradykinin, Dv64b0pleh, Chembl446325

Molecular Formula

C₆₀H₈₇N₁₉O₁₃

Molecular Weight

1282.5 g/mol

InChI Key

RBIXVHPHNGXTCI-QJTYZATASA-N

FDA UNII

DV64B0PLEH

1 2D Structure

Arg-3-Hyp-7-Phe-Bradykinin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2.1.2 InChI

InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t38-,39-,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1

2.1.3 InChI Key

RBIXVHPHNGXTCI-QJTYZATASA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O)O

2.1.5 Isomeric SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

DV64B0PLEH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bradykinin, Arg(0)-hyp(3)-phe(7)-

2. Bradykinin, Arg-hyp(3)-phe(7)-

3. Bradykinin, Arginyl-hydroxyprolyl(3)-phenylalanine(7)-

4. Npc 567

5. Npc-567

2.3.2 Depositor-Supplied Synonyms

1. Npc-567

2. Npc 567

3. 109333-26-8

4. (d-arg0,hyp3,d-phe7)-bradykinin

5. Dv64b0pleh

6. Chembl446325

7. Chebi:73294

8. Arg(0)-hyp(3)-phe(7)-bradykinin

9. [d-arg(0),hyp(3),d-phe(7)]bradykinin

10. D-arg-arg-pro-hyp-gly-phe-ser-d-phe-phe-arg

11. D-arginyl-l-arginyl-l-prolyl-(4r)-4-hydroxy-l-prolylglycyl-l-phenylalanyl-l-seryl-d-phenylalanyl-l-phenylalanyl-l-arginine

12. Bradykinin, Arg-hyp(3)-phe(7)-

13. Unii-dv64b0pleh

14. Bradykinin, Arg(0)-hyp(3)-phe(7)-

15. Bradykinin, Arginyl-hydroxyprolyl(3)-phenylalanine(7)-

16. Gtpl676

17. D-arg-(hyp3,d-phe7)bradykinin

18. [d-arg0,hyp3,d-phe7]bradykinin

19. Bdbm50435301

20. Bim 31006

21. Bim-31006

22. Bradykinin, N2-d-arginyl-3-(trans-4-hydroxy-l-proline)-7-d-phenylalanine-

23. Q27088026

24. Bradykinin, N2-d-arginyl-3-((4r)-4-hydroxy-l-proline)-7-d-phenylalanine-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₈₇N₁₉O₁₃
Molecular Weight	1282.5 g/mol
XLogP3	-5.9
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	36
Exact Mass	1281.67307391 g/mol
Monoisotopic Mass	1281.67307391 g/mol
Topological Polar Surface Area	541 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	2550
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1