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Temocapril Hydrochloride

Temocapril Hydrochloride

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Also known as: Temocapril hcl, 110221-44-8, Acecol, Cs-622, Temocapril (hydrochloride), 8g820i95vp

Molecular Formula

C₂₃H₂₉ClN₂O₅S₂

Molecular Weight

513.1 g/mol

InChI Key

XDDQNOKKZKHBIX-ASBZXGSUSA-N

FDA UNII

8G820I95VP

1 2D Structure

Temocapril Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid;hydrochloride

2.1.2 InChI

InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1

2.1.3 InChI Key

XDDQNOKKZKHBIX-ASBZXGSUSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC2CSC(CN(C2=O)CC(=O)O)C3=CC=CS3.Cl

2.1.5 Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl

2.2 Other Identifiers

2.2.1 UNII

8G820I95VP

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alpha-((2s,6r)-6-((1s)-1-ethoxycarbonyl-3-phenylpropyl)amino-5-oxo-2-(2-thienyl)perhydro-1,4-thiazepin-4-yl)acetic Acid.hcl

2. Cs 622

3. Cs-622

4. Cs622

5. Temocapril

2.3.2 Depositor-Supplied Synonyms

1. Temocapril Hcl

2. 110221-44-8

3. Acecol

4. Cs-622

5. Temocapril (hydrochloride)

6. 8g820i95vp

7. Ncgc00181345-01

8. Dsstox_cid_26914

9. Dsstox_rid_82012

10. Dsstox_gsid_46914

11. 2-((2s,6r)-6-(((s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-4-yl)acetic Acid Hydrochloride

12. 2-[(2s,6r)-6-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic Acid;hydrochloride

13. Acecol (tn)

14. Cas-110221-44-8

15. Cs 622

16. Unii-8g820i95vp

17. Temocapril Hydrochloride [usan:jan]

18. Cs-622 Hcl

19. Schembl121391

20. Chembl2104499

21. Dtxsid7046914

22. Chebi:32190

23. Act08758

24. Ex-a4436

25. Hy-b0384

26. Tox21_112803

27. Ac-757

28. S2099

29. Temocapril Hydrochloride [mi]

30. Temocapril Hydrochloride [jan]

31. Akos015895256

32. Tox21_112803_1

33. Ccg-269794

34. Rs-5142

35. Temocapril Hydrochloride (jp17/usan)

36. Temocapril Hydrochloride [usan]

37. Temocapril Hydrochloride [mart.]

38. Ncgc00263583-01

39. Temocapril Hydrochloride [who-dd]

40. (+)-(2s,6r)-6-(((1s)-1-carboxy-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-1,4-thiazepine-4(5h)-acetic Acid, 6-ethyl Ester, Monohydrochloride

41. Sw219451-1

42. C71352

43. D01119

44. 221t448

45. A802171

46. Q-102513

47. Q27270390

48. 1,4-thiazepine-4(5h)-acetic Acid, 6-(((1s)-1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, Hydrochloride (1:1), (2s,6r)-

49. 1,4-thiazepine-4-(5h)-acetic Acid, 6-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)tetrahydro-5-oxo-2-(2-thienyl)-, Monohydrochloride, (2s-(2alpha,6beta(r*)))-

50. 2-[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic Acid Hydrochloride

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉ClN₂O₅S₂
Molecular Weight	513.1 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	512.1206421 g/mol
Monoisotopic Mass	512.1206421 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	644
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Angiotensin-Converting Enzyme Inhibitors

A class of drugs whose main indications are the treatment of hypertension and heart failure. They exert their hemodynamic effect mainly by inhibiting the renin-angiotensin system. They also modulate sympathetic nervous system activity and increase prostaglandin synthesis. They cause mainly vasodilation and mild natriuresis without affecting heart rate and contractility. (See all compounds classified as Angiotensin-Converting Enzyme Inhibitors.)

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)