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...

基本信息

化学结构

分子式

C₂₄H₂₉N₅O₃

分子量

435.51876

精确质量

435.22703981

电荷

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

计算属性

JChem

Acid pKa

3.9951215

质子受体

质子供体

LogD (pH = 5.5)

2.3063507

LogD (pH = 7.4)

0.08263492

Log P

4.5932384

摩尔折射率

134.7733

极化性

48.58226

极化表面积

112.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

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

别名

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

IUPAC传统名

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

名称和标识

数据登录号

PubChem SID

162034867

PubChem CID

5284633

CAS号

137862-87-4137862-53-4

MDL号

MFCD18252868