CAS 103300-91-0

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Also known as: 103300-91-0, Mu93v92tne, N2-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine-l-proline, Lisinopril ester, N2-((s)-1-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysyl-l-proline, L-proline, n2-((1s)-1-(ethylcarbonyl)-3-phenylpropyl)-n6-(2,2,2-trifluoroacetyl)-l-lysyl-

Molecular Formula

C₂₅H₃₄F₃N₃O₆

Molecular Weight

529.5 g/mol

InChI Key

WEPXGLCNGPXOQG-UFYCRDLUSA-N

FDA UNII

MU93V92TNE

1 2D Structure

CAS 103300-91-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C25H34F3N3O6/c1-2-37-23(35)19(14-13-17-9-4-3-5-10-17)30-18(11-6-7-15-29-24(36)25(26,27)28)21(32)31-16-8-12-20(31)22(33)34/h3-5,9-10,18-20,30H,2,6-8,11-16H2,1H3,(H,29,36)(H,33,34)/t18-,19-,20-/m0/s1

2.1.3 InChI Key

WEPXGLCNGPXOQG-UFYCRDLUSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)N2CCCC2C(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N2CCC[C@H]2C(=O)O

2.2 Other Identifiers

2.2.1 UNII

MU93V92TNE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 103300-91-0

2. Mu93v92tne

3. N2-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine-l-proline

4. Lisinopril Ester

5. N2-((s)-1-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysyl-l-proline

6. L-proline, N2-((1s)-1-(ethylcarbonyl)-3-phenylpropyl)-n6-(2,2,2-trifluoroacetyl)-l-lysyl-

7. N2-1[(1s)-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysyl-l-proline

8. Unii-mu93v92tne

9. Schembl6151030

10. Dtxsid501124224

11. Zinc33974798

12. Akos015998839

13. N2-((s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-n6-(2,2,2-trifluoroacetyl)-l-lysyl-l-proline

14. Cs-0445286

15. Lisopril Ethyl Ester N6-trifluoracetamide

16. 300e910

17. A800713

18. Q27284232

19. N2-[(1s)-1-(ethoxycarbonyl)-3-phenylpropyl]-n6-(2,2,2-trifluoroacetyl)-l-lysyl-l-proline

20. (2s)-1-[(2s)-2-{[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoyl]pyrrolidine-2-carboxylic Acid

21. (s)-1-((s)-2-(((s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoyl)pyrrolidine-2-carboxylicacid

22. L-proline, 1-(n2-(1-(ethoxycarbonyl)-3-phenylpropyl)-n6-(trifluoroacetyl)-l-lysyl)-, (s)-

23. L-proline, N2-((1s)-1-(ethoxycarbonyl)-3-phenylpropyl)-n6-(2,2,2-trifluoroacetyl)-l-lysyl-

24. L-proline, N2-((1s)-1-(ethoxycarbonyl)-3-phenylpropyl)-n6-(trifluoroacetyl)-l-lysyl-

25. Proline, N2-((1s)-1-(ethylcarbonyl)-3-phenylpropyl)-n6-(2,2,2-trifluoroacetyl)-lysyl-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₄F₃N₃O₆
Molecular Weight	529.5 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	125
Heavy Atom Count	37
Formal Charge	0
Complexity	773
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	1