2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid

C28H27N3O4 — CID 87847801

IUPAC2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid
SMILESO=CNC(C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1
InChIInChI=1S/C28H27N3O4/c32-18-29-26(28(33)34)21-12-15-25-24(16-21)30-27(31(25)22-8-4-5-9-22)20-10-13-23(14-11-20)35-17-19-6-2-1-3-7-19/h1-3,6-7,10-16,18,22,26H,4-5,8-9,17H2,(H,29,32)(H,33,34)
InChIKeyQINSZOMMNIPJHS-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.27
Rot. Bonds9

About 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid

2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid (PubChem CID 87847801) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid.

Molecular Properties

Compound Name2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid
PubChem CID87847801
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid
SMILESO=CNC(C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1
InChIInChI=1S/C28H27N3O4/c32-18-29-26(28(33)34)21-12-15-25-24(16-21)30-27(31(25)22-8-4-5-9-22)20-10-13-23(14-11-20)35-17-19-6-2-1-3-7-19/h1-3,6-7,10-16,18,22,26H,4-5,8-9,17H2,(H,29,32)(H,33,34)
InChIKeyQINSZOMMNIPJHS-UHFFFAOYSA-N
XLogP5.27
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid
CID 69470368
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
methyl 1-cyclohexyl-2-[4-(naphthalen-2-ylmethoxy)phenyl]benzimidazole-5-carboxylate
CID 59016327
benzyl N-[(1R)-2-[4-(1-cyclohexylbenzimidazol-2-yl)phenoxy]-1-phenylethyl]carbamate
CID 141026510
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclohexyl-N-oxo-2-[4-[(3-phenyl-2-pyridinyl)methoxy]phenyl]benzimidazole-5-carboxamide
CID 142198186
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-phenylphenyl)benzoic acid
CID 6483203
1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
CID 69472677
1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid
CID 10163768
1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol
CID 142198274

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid?
The IUPAC name of 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid (CID 87847801) is 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid.
What is the SMILES notation for 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid?
The canonical SMILES for 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid is O=CNC(C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1.
What is the InChIKey of 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid?
The InChIKey is QINSZOMMNIPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-18-29-26(28(33)34)21-12-15-25-24(16-21)30-27(31(25)22-8-4-5-9-22)20-10-13-23(14-11-20)35-17-19-6-2-1-3-7-19/h1-3,6-7,10-16,18,22,26H,4-5,8-9,17H2,(H,29,32)(H,33,34).
What are the key properties of 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid?
2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid has a molecular weight of 469.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]-2-formamidoacetic acid is sourced from PubChem (CID 87847801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).