CAS 198904-86-8

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Also known as: 1,1-dimethylethyl 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate, 198904-86-8, Des-n-(methoxycarbonyl)-l-tert-leucine bis-boc atazanavir, Zd25ta7yul, Hydrazinecarboxylic acid, 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl ester, Tert-butyl 2-((2s,3s)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

Molecular Formula

C₃₂H₄₂N₄O₅

Molecular Weight

562.7 g/mol

InChI Key

KYSDBVSJLBOZDZ-NSOVKSMOSA-N

FDA UNII

ZD25TA7YUL

1 2D Structure

CAS 198904-86-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

2.1.2 InChI

InChI=1S/C32H42N4O5/c1-31(2,3)40-29(38)34-27(20-23-12-8-7-9-13-23)28(37)22-36(35-30(39)41-32(4,5)6)21-24-15-17-25(18-16-24)26-14-10-11-19-33-26/h7-19,27-28,37H,20-22H2,1-6H3,(H,34,38)(H,35,39)/t27-,28-/m0/s1

2.1.3 InChI Key

KYSDBVSJLBOZDZ-NSOVKSMOSA-N

2.2 Other Identifiers

2.2.1 UNII

ZD25TA7YUL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1,1-dimethylethyl 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate

2. 198904-86-8

3. Des-n-(methoxycarbonyl)-l-tert-leucine Bis-boc Atazanavir

4. Zd25ta7yul

5. Hydrazinecarboxylic Acid, 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]-, 1,1-dimethylethyl Ester

6. Tert-butyl 2-((2s,3s)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

7. Tert-butyl N-[[(2s,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate

8. 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl] -2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylic Acid 1,1-dimethylethyl Ester

9. Tert-butyl N-[(1s,2s)-1-benzyl-3-[(tert-butoxycarbonylamino)-[[4-(2-pyridyl)phenyl]methyl]amino]-2-hydroxy-propyl]carbamate

10. Hydrazinecarboxylic Acid, 2-((2s,3s)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-((4-(2-pyridinyl)phenyl)methyl)-, 1,1-dimethylethyl Ester

11. Tert-butyl 2-{(2s,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-2-[4-(pyridin-2-yl)benzyl]hydrazinecarboxylate

12. Unii-zd25ta7yul

13. Schembl2175950

14. Dtxsid40477277

15. Bcp12785

16. Mfcd17019309

17. Akos015950829

18. 1-[4-(pyridin-2-yl)phenyl]-5(s)-2,5-bis[(tert-butyloxycarbonyl)-amino]-4(s)-hydroxyl-6-phenyl-2-azahexane

19. Ac-27024

20. Atazanavir Di-tert-butyl Analog [usp Impurity]

21. A1-03405

22. Atazanavir Sulfate Impurity J [ep Impurity]

23. 2-[(2s,3s)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylic Acid Tert-butyl Ester

24. Tert-butyl 2-((2s,3s)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate.

25. Tert-butyl 2-[(2s,3s)-3-(tert-butoxyformamido)-2-hydroxy-4-phenylbutyl]-2-[[4-(pyridin-2-yl)phenyl]methyl]hydrazine-1-carboxylate

26. Tert-butyl 2-{(2s,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-2-{[4-(pyridin-2-yl)phenyl]methyl}hydrazine-1-carboxylate

27. Tert-butyl N-[(2s,3s)-4-{[(tert-butoxycarbonyl)amino]({[4-(pyridin-2-yl)phenyl]methyl})amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

28. Tert-butyl2-((2s,3s)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-4-phenylbutyl)-2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₂N₄O₅
Molecular Weight	562.7 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	113
Heavy Atom Count	41
Formal Charge	0
Complexity	797
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1