Also known as: 205304-86-5, X9rp3ade9z, (2s,4r)-4-[[2-[(1r,3r)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2s,3s)-3-methyl-2-[[(2r)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid, Dtxsid90478254, Tuba compound, (2s,4r)-4-((2-((1r,3r)-1-acetyloxy-4-methyl-3-(3-methylbutanoyloxymethyl-((2s,3s)-3-methyl-2-(((2r)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)pentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic acid

Molecular Formula

C₄₃H₆₅N₅O₁₀S

Molecular Weight

844.1 g/mol

InChI Key

IBEDDHUHZBDXGB-OEJISELMSA-N

FDA UNII

X9RP3ADE9Z

has both antiangiogenic and antineoplastic activities; structure in first source

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

2.1.2 InChI

InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1

2.1.3 InChI Key

IBEDDHUHZBDXGB-OEJISELMSA-N

2.2 Other Identifiers

2.2.1 UNII

X9RP3ADE9Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tuba Compound

2.3.2 Depositor-Supplied Synonyms

1. 205304-86-5

2. X9rp3ade9z

3. (2s,4r)-4-[[2-[(1r,3r)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2s,3s)-3-methyl-2-[[(2r)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic Acid

4. Dtxsid90478254

5. Tuba Compound

6. (2s,4r)-4-((2-((1r,3r)-1-acetyloxy-4-methyl-3-(3-methylbutanoyloxymethyl-((2s,3s)-3-methyl-2-(((2r)-1-methylpiperidine-2-carbonyl)amino)pentanoyl)amino)pentyl)-1,3-thiazole-4-carbonyl)amino)-5-(4-hydroxyphenyl)-2-methylpentanoic Acid

7. Refchem:900708

8. Dtxcid90429064

9. 633-790-6

10. Tubulysin A,tuba

11. Tuba

12. Chebi:80034

13. Tubulysin A?

14. Tubulysin-a

15. Unii-x9rp3ade9z

16. Chembl256922

17. Orb1679051

18. Schembl12219629

19. Ex-a5466b

20. Mfcd12912448

21. Ncgc00485650-01

22. Ac-37918

23. Bp-41463

24. Da-58800

25. Hy-15995

26. G13808

27. Q27149181

28. Tubulysin A, >=95% (hplc), From Streptomyces Sp., Film

29. (2s,4r)-4-(2-((1r,3r)-1-acetoxy-4-methyl-3-((2s,3s)-3-methyl-n-(((3-methylbutanoyl)oxy)methyl)-2-((r)-1-methylpiperidine-2-carboxamido)pentanamido)pentyl)thiazole-4-carboxamido)-5-(4-hydroxyphenyl)-2-methylpentanoic Acid

30. Benzenepentanoic Acid, .gamma.-(((2-((1r,3r)-1-(acetyloxy)-4-methyl-3-(((2s,3s)-3-methyl-2-((((2r)-1-methyl-2-piperidinyl)carbonyl)amino)-1-oxopentyl)((3-methyl-1-oxobutoxy)methyl)amino)pentyl)-4-thiazolyl)carbonyl)amino)-4-hydroxy-.alpha.-methyl-, (.alpha.s,.gamma.r)-

31. Benzenepentanoic Acid, Gamma-(((2-((1r,3r)-1-(acetyloxy)-4-methyl-3-(((2s,3s)-3-methyl-2-((((2r)-1-methyl-2-piperidinyl)carbonyl)amino)-1-oxopentyl)((3-methyl-1-oxobutoxy)methyl)amino)pentyl)-4-thiazolyl)carbonyl)amino)-4-hydroxy-alpha-methyl-, (.alp

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₆₅N₅O₁₀S
Molecular Weight	844.1 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	24
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	233
Heavy Atom Count	59
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tubulysin A

Tubulysin A

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