2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C29H34N6O5 — CID 70050744

About 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 70050744) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 70050744
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCC(C)(O)c1ncn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C29H34N6O5/c1-6-15-29(5,38)24-23(26(36)39-18-40-27(37)28(2,3)4)35(17-30-24)16-19-11-13-20(14-12-19)21-9-7-8-10-22(21)25-31-33-34-32-25/h7-14,17,38H,6,15-16,18H2,1-5H3,(H,31,32,33,34)
• InChIKey: IGJSYAUNLXHTDC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 70050744) is 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCC(C)(O)c1ncn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is IGJSYAUNLXHTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-6-15-29(5,38)24-23(26(36)39-18-40-27(37)28(2,3)4)35(17-30-24)16-19-11-13-20(14-12-19)21-9-7-8-10-22(21)25-31-33-34-32-25/h7-14,17,38H,6,15-16,18H2,1-5H3,(H,31,32,33,34).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 5-(2-hydroxypentan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 70050744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).