[3H]valsartan   

GtoPdb Ligand ID: 593

   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 112.07
Molecular weight 435.23
XLogP 5.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
Isomeric SMILES CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
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-/m0/s1
InChI Key ACWBQPMHZXGDFX-QFIPXVFZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Database Links
ChEMBL Ligand CHEMBL1069
DrugCentral Ligand 2806
GtoPdb PubChem SID 135651214
PubChem CID 60846
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Tocris
Valsartan
Cat. No. 4216