3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid

C28H27N3O5 — CID 135154372

IUPAC3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H27N3O5/c1-27(2,3)36-26(35)29-25-30-28(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24(34)31(25)18-19-11-10-12-20(17-19)23(32)33/h4-17H,18H2,1-3H3,(H,32,33)(H,29,30,35)
InChIKeyKEORWJWHDNMDHC-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.55
Rot. Bonds5

About 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid

3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid (PubChem CID 135154372) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
PubChem CID135154372
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H27N3O5/c1-27(2,3)36-26(35)29-25-30-28(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24(34)31(25)18-19-11-10-12-20(17-19)23(32)33/h4-17H,18H2,1-3H3,(H,32,33)(H,29,30,35)
InChIKeyKEORWJWHDNMDHC-UHFFFAOYSA-N
XLogP4.55
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid (CID 135154372) is 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid is CC(C)(C)OC(=O)NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid?
The InChIKey is KEORWJWHDNMDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-27(2,3)36-26(35)29-25-30-28(21-13-6-4-7-14-21,22-15-8-5-9-16-22)24(34)31(25)18-19-11-10-12-20(17-19)23(32)33/h4-17H,18H2,1-3H3,(H,32,33)(H,29,30,35).
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid?
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-4,4-diphenylimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135154372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).