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

C28H27N3O6 — CID 28698501

IUPACethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)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(OC)cc2)cc1
InChIInChI=1S/C28H27N3O6/c1-3-37-27(34)20-11-13-21(14-12-20)29-25(32)17-24-26(33)31(22-7-5-4-6-8-22)28(35)30(24)18-19-9-15-23(36-2)16-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m0/s1
InChIKeyCGSSYDMQEKTMRC-DEOSSOPVSA-N
MW501.54 g/mol
LogP4.24
Rot. Bonds9

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

ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 28698501) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID28698501
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Nameethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)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(OC)cc2)cc1
InChIInChI=1S/C28H27N3O6/c1-3-37-27(34)20-11-13-21(14-12-20)29-25(32)17-24-26(33)31(22-7-5-4-6-8-22)28(35)30(24)18-19-9-15-23(36-2)16-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m0/s1
InChIKeyCGSSYDMQEKTMRC-DEOSSOPVSA-N
XLogP4.24
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856
2-[(4R)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 41242678
N-(4-ethylphenyl)-2-[(4S)-1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 40774472
2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 27444104
ethyl 4-[[2-[(4R)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698490
ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 94856434
N-(4-ethoxyphenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 40774827
ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 27136617
N-(4-ethoxyphenyl)-2-[1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 5213462
N-(4-methoxyphenyl)-2-[(4S)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetamide
CID 41001950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (CID 28698501) is ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)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(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is CGSSYDMQEKTMRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-3-37-27(34)20-11-13-21(14-12-20)29-25(32)17-24-26(33)31(22-7-5-4-6-8-22)28(35)30(24)18-19-9-15-23(36-2)16-10-19/h4-16,24H,3,17-18H2,1-2H3,(H,29,32)/t24-/m0/s1.
What are the key properties of ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 28698501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).