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

C30H31N3O7 — CID 94856434

IUPACethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H31N3O7/c1-4-40-29(36)21-11-13-22(14-12-21)31-27(34)19-24-28(35)33(23-8-6-5-7-9-23)30(37)32(24)17-16-20-10-15-25(38-2)26(18-20)39-3/h5-15,18,24H,4,16-17,19H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyYFBOSNSKIILRCR-DEOSSOPVSA-N
MW545.59 g/mol
LogP4.29
Rot. Bonds11

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

ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 94856434) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID94856434
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Nameethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H31N3O7/c1-4-40-29(36)21-11-13-22(14-12-21)31-27(34)19-24-28(35)33(23-8-6-5-7-9-23)30(37)32(24)17-16-20-10-15-25(38-2)26(18-20)39-3/h5-15,18,24H,4,16-17,19H2,1-3H3,(H,31,34)/t24-/m0/s1
InChIKeyYFBOSNSKIILRCR-DEOSSOPVSA-N
XLogP4.29
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4674137
ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4212160
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698501
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 28701835
2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 1130400
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 17382363
2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 40775297
ethyl 4-[[2-[3-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 4619865
2-[(4S)-2,5-dioxo-1-phenyl-3-(2-phenylethyl)imidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 41140598
ethyl 4-[[2-[(4R)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate (CID 94856434) is ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-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)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is YFBOSNSKIILRCR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-4-40-29(36)21-11-13-22(14-12-21)31-27(34)19-24-28(35)33(23-8-6-5-7-9-23)30(37)32(24)17-16-20-10-15-25(38-2)26(18-20)39-3/h5-15,18,24H,4,16-17,19H2,1-3H3,(H,31,34)/t24-/m0/s1.
What are the key properties of ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 545.59 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 94856434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).