2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

C29H35N3O6 — CID 151672796

About 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (PubChem CID 151672796) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
• PubChem CID: 151672796
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
• SMILES: CCCCc1ccc(C(=O)Oc2ccc(C(CN(C)C(=O)OC(C)(C)C)c3nccn3C(=O)O)cc2)cc1
• InChI: InChI=1S/C29H35N3O6/c1-6-7-8-20-9-11-22(12-10-20)26(33)37-23-15-13-21(14-16-23)24(25-30-17-18-32(25)27(34)35)19-31(5)28(36)38-29(2,3)4/h9-18,24H,6-8,19H2,1-5H3,(H,34,35)
• InChIKey: QYXGGBJZYKSAGX-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The IUPAC name of 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (CID 151672796) is 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

What is the SMILES notation for 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The canonical SMILES for 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is CCCCc1ccc(C(=O)Oc2ccc(C(CN(C)C(=O)OC(C)(C)C)c3nccn3C(=O)O)cc2)cc1.

What is the InChIKey of 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The InChIKey is QYXGGBJZYKSAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-6-7-8-20-9-11-22(12-10-20)26(33)37-23-15-13-21(14-16-23)24(25-30-17-18-32(25)27(34)35)19-31(5)28(36)38-29(2,3)4/h9-18,24H,6-8,19H2,1-5H3,(H,34,35).

What are the key properties of 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 151672796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).