2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide

C35H36N8O2 — CID 138743932

About 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide

2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide (PubChem CID 138743932) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide
• PubChem CID: 138743932
• Molecular Formula: C35H36N8O2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.30
• IUPAC Name: 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide
• SMILES: CCCCc1ncc(C(=O)NCc2cc(C(C)C)no2)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H36N8O2/c1-4-5-11-33-36-21-32(35(44)37-20-28-19-31(23(2)3)40-45-28)43(33)22-24-12-14-26(15-13-24)30-18-27(25-9-7-6-8-10-25)16-17-29(30)34-38-41-42-39-34/h6-10,12-19,21,23H,4-5,11,20,22H2,1-3H3,(H,37,44)(H,38,39,41,42)
• InChIKey: NHTGTVVTWRFJGE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide?

The IUPAC name of 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide (CID 138743932) is 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide is CCCCc1ncc(C(=O)NCc2cc(C(C)C)no2)n1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide?

The InChIKey is NHTGTVVTWRFJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O2/c1-4-5-11-33-36-21-32(35(44)37-20-28-19-31(23(2)3)40-45-28)43(33)22-24-12-14-26(15-13-24)30-18-27(25-9-7-6-8-10-25)16-17-29(30)34-38-41-42-39-34/h6-10,12-19,21,23H,4-5,11,20,22H2,1-3H3,(H,37,44)(H,38,39,41,42).

What are the key properties of 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide?

2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide has a molecular weight of 600.73 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[5-phenyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 138743932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).