CAS 137863-20-8|benzyl (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate|(S)-Benzyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)...

General Information

Structure

Molecular Formula

C₃₁H₃₅N₅O₃

Molecular Mass

525.6413

Exact Mass

525.27399001

Charge

InChI

InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1

InChIKey

VXKKFWDUSKMRNO-LJAQVGFWSA-N

Canonic Smiles

CCCCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1

Isomeric Smiles

C(=O)([C@H](C(C)C)N(C(=O)CCCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1)OCc1ccccc1

Calculated Properties

JChem

Acid pKa

4.232597

H Acceptors

H Donor

LogD (pH = 5.5)

5.3354793

LogD (pH = 7.4)

4.863483

Log P

6.4636054

Molar Refractivity

164.155

Polarizability

60.292065

Polar Surface Area

101.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

benzyl (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

Synonyms

(S)-Benzyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoateValsartan Benzyl EsterN-(1-Oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Phenylmethyl Ester

IUPAC Traditional name

benzyl (2S)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

PubChem CID

MDL Number