5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid

C28H30N6O6 — CID 68811664

IUPAC5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCC1(Cc2oc(=O)oc2C)NC(C(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N6O6/c1-4-13-28(14-22-17(3)39-27(38)40-22)29-23(16(2)35)24(26(36)37)34(28)15-18-9-11-19(12-10-18)20-7-5-6-8-21(20)25-30-32-33-31-25/h5-12,16,29,35H,4,13-15H2,1-3H3,(H,36,37)(H,30,31,32,33)
InChIKeyACSPTYWUWSDXEZ-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.21
Rot. Bonds10

About 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid

5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid (PubChem CID 68811664) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid
PubChem CID68811664
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCC1(Cc2oc(=O)oc2C)NC(C(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H30N6O6/c1-4-13-28(14-22-17(3)39-27(38)40-22)29-23(16(2)35)24(26(36)37)34(28)15-18-9-11-19(12-10-18)20-7-5-6-8-21(20)25-30-32-33-31-25/h5-12,16,29,35H,4,13-15H2,1-3H3,(H,36,37)(H,30,31,32,33)
InChIKeyACSPTYWUWSDXEZ-UHFFFAOYSA-N
XLogP3.21
TPSA170.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid (CID 68811664) is 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid is CCCC1(Cc2oc(=O)oc2C)NC(C(C)O)=C(C(=O)O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is ACSPTYWUWSDXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-4-13-28(14-22-17(3)39-27(38)40-22)29-23(16(2)35)24(26(36)37)34(28)15-18-9-11-19(12-10-18)20-7-5-6-8-21(20)25-30-32-33-31-25/h5-12,16,29,35H,4,13-15H2,1-3H3,(H,36,37)(H,30,31,32,33).
What are the key properties of 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 546.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 68811664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).