3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide

C26H32N8O3 — CID 176895040

About 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide

3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide (PubChem CID 176895040) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide
• PubChem CID: 176895040
• Molecular Formula: C26H32N8O3
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.26
• IUPAC Name: 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide
• SMILES: CCCc1nc(C(C)(C)O)c(C(N)=O)n1Cc1ccc(-c2ccc(-c3nnnn3CCNO)cc2)cc1
• InChI: InChI=1S/C26H32N8O3/c1-4-5-21-29-23(26(2,3)36)22(24(27)35)33(21)16-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25-30-31-32-34(25)15-14-28-37/h6-13,28,36-37H,4-5,14-16H2,1-3H3,(H2,27,35)
• InChIKey: LHJVFUHGBVCVOL-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 157.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide?

The IUPAC name of 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide (CID 176895040) is 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide.

What is the SMILES notation for 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide?

The canonical SMILES for 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide is CCCc1nc(C(C)(C)O)c(C(N)=O)n1Cc1ccc(-c2ccc(-c3nnnn3CCNO)cc2)cc1.

What is the InChIKey of 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide?

The InChIKey is LHJVFUHGBVCVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-4-5-21-29-23(26(2,3)36)22(24(27)35)33(21)16-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25-30-31-32-34(25)15-14-28-37/h6-13,28,36-37H,4-5,14-16H2,1-3H3,(H2,27,35).

What are the key properties of 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide?

3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[1-[2-(hydroxyamino)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 176895040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).