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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 1613267-49-4, Vnrx-5133, Vnrx5133, Taniborbactam [inn], Taniborbactam [usan], Taniborbactam free base

Molecular Formula

C₁₉H₂₈BN₃O₅

Molecular Weight

389.3 g/mol

InChI Key

PFZUWUXKQPRWAL-PXCJXSSVSA-N

FDA UNII

8IGQ156Z07

1 2D Structure

Taniborbactam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2.1.2 InChI

InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1

2.1.3 InChI Key

PFZUWUXKQPRWAL-PXCJXSSVSA-N

2.1.4 Canonical SMILES

B1(C(CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O

2.1.5 Isomeric SMILES

B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O

2.2 Other Identifiers

2.2.1 UNII

8IGQ156Z07

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3r)-3-(((trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic Acid

2. 2h-1,2-benzoxaborin-8-carboxylic Acid, 3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-, (3r)-

3. Vnrx-5133

2.3.2 Depositor-Supplied Synonyms

1. 1613267-49-4

2. Vnrx-5133

3. Vnrx5133

4. Taniborbactam [inn]

5. Taniborbactam [usan]

6. Taniborbactam Free Base

7. 8igq156z07

8. (3r)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic Acid

9. 2h-1,2-benzoxaborin-8-carboxylic Acid, 3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-, (3r)-

10. (3~{r})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic Acid

11. Taniborbactam (usan/inn)

12. Unii-8igq156z07

13. Chembl4463697

14. Chembl4584705

15. Chembl4594290

16. Schembl15778142

17. Schembl15778144

18. Schembl15779391

19. Gtpl10774

20. Ex-a5157

21. Who 10817

22. Hy-109124

23. Cs-0078360

24. D11718

25. (3r)-3-(((trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-2-hydroxy-3,4-dihydro-2h-1,2-benzoxaborinine-8-carboxylic Acid

26. (3r)-3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-2h-1,2-benzoxaborin-8-carboxylic Acid

27. (r)-3-(2-((1s,4r)-rel-4-((2-aminoethyl)amino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylic Acid

28. (r)-3-(2-((1s,4r)-rel-4-((2-aminoethyl)amino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylicacid

29. (r)-3-(2-(trans-4-(2-aminoethylamino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2h-benzo[e][1,2]oxaborinine-8-carboxylic Acid

2.4 Create Date

2014-08-18

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈BN₃O₅
Molecular Weight	389.3 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	389.2122012 g/mol
Monoisotopic Mass	389.2122012 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	544
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1