CAS 195435-23-5

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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: 195435-23-5, Trityl valsartan, Triphyl valsartan, (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, L-valine,n-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, L-valine, n-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

Molecular Formula

C₄₃H₄₃N₅O₃

Molecular Weight

677.8 g/mol

InChI Key

HQCWKLWGCQAUOU-FAIXQHPJSA-N

1 2D Structure

CAS 195435-23-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid

2.1.2 InChI

InChI=1S/C43H43N5O3/c1-4-5-25-39(49)47(40(31(2)3)42(50)51)30-32-26-28-33(29-27-32)37-23-15-16-24-38(37)41-44-46-48(45-41)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,40H,4-5,25,30H2,1-3H3,(H,50,51)/t40-/m0/s1

2.1.3 InChI Key

HQCWKLWGCQAUOU-FAIXQHPJSA-N

2.1.4 Canonical SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(C(C)C)C(=O)O

2.1.5 Isomeric SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)[C@@H](C(C)C)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 195435-23-5

2. Trityl Valsartan

3. Triphyl Valsartan

4. (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic Acid

5. L-valine,n-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

6. L-valine, N-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-

7. Schembl2930427

8. Bcp13064

9. Mfcd08460102

10. Akos024462383

11. Zinc150340405

12. Ds-7937

13. Cs-0103215

14. D84196

15. 435t235

16. 435v235

17. N-pentanoyl-n-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-l-valine

18. (2s)-3-methyl-2-[pentanoyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl] Methyl]amino]butanoic Acid;sodium

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₄₃N₅O₃
Molecular Weight	677.8 g/mol
XLogP3	9.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Exact Mass	677.33659025 g/mol
Monoisotopic Mass	677.33659025 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	1030
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