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

C31H31N3O6 — CID 150560875

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

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid (PubChem CID 150560875) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
• PubChem CID: 150560875
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
• SMILES: CN(CC(c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31N3O6/c1-31(2,3)40-30(38)33(4)20-26(27-32-18-19-34(27)29(36)37)23-14-16-25(17-15-23)39-28(35)24-12-10-22(11-13-24)21-8-6-5-7-9-21/h5-19,26H,20H2,1-4H3,(H,36,37)
• InChIKey: IJVCWRNEGXEZFK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	6.29
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-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid?

The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid (CID 150560875) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid.

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

The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid is CN(CC(c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C.

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

The InChIKey is IJVCWRNEGXEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-31(2,3)40-30(38)33(4)20-26(27-32-18-19-34(27)29(36)37)23-14-16-25(17-15-23)39-28(35)24-12-10-22(11-13-24)21-8-6-5-7-9-21/h5-19,26H,20H2,1-4H3,(H,36,37).

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

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 150560875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).