1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H27N3O5 — CID 85469332

About 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 85469332) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 85469332
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1C(C)OC(=O)Nc1[nH]c(=O)[nH]c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
• InChI: InChI=1S/C29H27N3O5/c1-17-5-3-4-6-23(17)18(2)37-28(36)32-25-24(30-27(35)31-25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)26(33)34/h3-14,18H,15-16H2,1-2H3,(H,32,36)(H,33,34)(H2,30,31,35)
• InChIKey: JZMUIFWGZWKQBV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 124.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 85469332) is 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1[nH]c(=O)[nH]c1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JZMUIFWGZWKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-17-5-3-4-6-23(17)18(2)37-28(36)32-25-24(30-27(35)31-25)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)26(33)34/h3-14,18H,15-16H2,1-2H3,(H,32,36)(H,33,34)(H2,30,31,35).

What are the key properties of 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[1-(2-methylphenyl)ethoxycarbonylamino]-2-oxo-1,3-dihydroimidazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85469332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).