ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate

C28H27N3O5 — CID 40774792

IUPACethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-36-27(34)21-13-15-22(16-14-21)29-25(32)17-24-26(33)31(23-7-5-4-6-8-23)28(35)30(24)18-20-11-9-19(2)10-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyDGYTVLWPERCVFT-XMMPIXPASA-N
MW485.54 g/mol
LogP4.54
Rot. Bonds8

About ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40774792) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID40774792
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-36-27(34)21-13-15-22(16-14-21)29-25(32)17-24-26(33)31(23-7-5-4-6-8-23)28(35)30(24)18-20-11-9-19(2)10-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m1/s1
InChIKeyDGYTVLWPERCVFT-XMMPIXPASA-N
XLogP4.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 27136617
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698501
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774795
ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 4619865
ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 94856434
2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 27444104
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856
N-(4-ethoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 40774827
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 4775847
2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 40775297
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (CID 40774792) is ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is DGYTVLWPERCVFT-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-36-27(34)21-13-15-22(16-14-21)29-25(32)17-24-26(33)31(23-7-5-4-6-8-23)28(35)30(24)18-20-11-9-19(2)10-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m1/s1.
What are the key properties of ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 485.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40774792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).