(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C28H32N6O5 — CID 91168106

About (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 91168106) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 91168106
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)OCC(=O)C(C)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H32N6O5/c1-5-8-23-29-25(28(3,4)38)24(27(37)39-16-22(36)17(2)35)34(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-30-32-33-31-26/h6-7,9-14,17,35,38H,5,8,15-16H2,1-4H3,(H,30,31,32,33)
• InChIKey: QBFMIKFAEUYXHN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 156.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 91168106) is (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)(C)O)c(C(=O)OCC(=O)C(C)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is QBFMIKFAEUYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-5-8-23-29-25(28(3,4)38)24(27(37)39-16-22(36)17(2)35)34(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-30-32-33-31-26/h6-7,9-14,17,35,38H,5,8,15-16H2,1-4H3,(H,30,31,32,33).

What are the key properties of (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 91168106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).