CAS 137862-87-4|CAS 137862-53-4|(2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid|(R)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentan...

General Information

Structure

Molecular Formula

C₂₄H₂₉N₅O₃

Molecular Mass

435.51876

Exact Mass

435.22703981

Charge

InChI

InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1

InChIKey

ACWBQPMHZXGDFX-JOCHJYFZSA-N

Canonic Smiles

CCCCC(=O)N([C@@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1

Isomeric Smiles

C(=O)([C@@H](C(C)C)N(C(=O)CCCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1)O

Calculated Properties

JChem

Acid pKa

3.9951215

H Acceptors

H Donor

LogD (pH = 5.5)

2.3063507

LogD (pH = 7.4)

0.08263492

Log P

4.5932384

Molar Refractivity

134.7733

Polarizability

48.58226

Polar Surface Area

112.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

Synonyms

(R)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acidValsartanTaregN-(1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-D-valineCGP 49309D-ValsartanDiovanNisisCGP 48933N-(1-Oxopentyl)-N-[[2’-(1H-tetrazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-L-valineent-Valsartan

IUPAC Traditional name

(2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162034867

PubChem CID

5284633

CAS Number

137862-87-4137862-53-4

MDL Number

MFCD18252868