1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid

C28H34N6O7 — CID 70219889

About 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid

1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid (PubChem CID 70219889) has the molecular formula C28H34N6O7 and a molecular weight of 566.62 g/mol. Its IUPAC name is 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid
• PubChem CID: 70219889
• Molecular Formula: C28H34N6O7
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid
• SMILES: CCOCC1(C)N(COC(=O)OCC)C(C(C)(C)O)=C(C(=O)O)N1c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H34N6O7/c1-6-39-16-28(5)33(17-41-26(37)40-7-2)23(27(3,4)38)22(25(35)36)34(28)19-14-12-18(13-15-19)20-10-8-9-11-21(20)24-29-31-32-30-24/h8-15,38H,6-7,16-17H2,1-5H3,(H,35,36)(H,29,30,31,32)
• InChIKey: HYBUQOIYGXBAOO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 163.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid?

The IUPAC name of 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid (CID 70219889) is 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid?

The canonical SMILES for 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid is CCOCC1(C)N(COC(=O)OCC)C(C(C)(C)O)=C(C(=O)O)N1c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid?

The InChIKey is HYBUQOIYGXBAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O7/c1-6-39-16-28(5)33(17-41-26(37)40-7-2)23(27(3,4)38)22(25(35)36)34(28)19-14-12-18(13-15-19)20-10-8-9-11-21(20)24-29-31-32-30-24/h8-15,38H,6-7,16-17H2,1-5H3,(H,35,36)(H,29,30,31,32).

What are the key properties of 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid?

1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid has a molecular weight of 566.62 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(ethoxycarbonyloxymethyl)-2-(ethoxymethyl)-5-(2-hydroxypropan-2-yl)-2-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 70219889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).