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

C29H29N3O5 — CID 27136617

IUPACethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3O5/c1-4-37-28(35)22-12-14-23(15-13-22)30-26(33)17-25-27(34)32(24-7-5-6-20(3)16-24)29(36)31(25)18-21-10-8-19(2)9-11-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,33)/t25-/m1/s1
InChIKeyCBKHHNOSDVIPMH-RUZDIDTESA-N
MW499.57 g/mol
LogP4.85
Rot. Bonds8

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

ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 27136617) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID27136617
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Nameethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3O5/c1-4-37-28(35)22-12-14-23(15-13-22)30-26(33)17-25-27(34)32(24-7-5-6-20(3)16-24)29(36)31(25)18-21-10-8-19(2)9-11-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,33)/t25-/m1/s1
InChIKeyCBKHHNOSDVIPMH-RUZDIDTESA-N
XLogP4.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.85
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)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774795
ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284888
ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
ethyl 4-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698501
ethyl 3-[[2-[1-(3-methylphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 17118481
ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002056
ethyl 3-[[2-[(4S)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002057
2-[(4R)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 41284802
N-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 4775848
2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 28852013
N-(4-ethylphenyl)-2-[(4S)-3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 7340943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 27136617) is ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is CBKHHNOSDVIPMH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29N3O5/c1-4-37-28(35)22-12-14-23(15-13-22)30-26(33)17-25-27(34)32(24-7-5-6-20(3)16-24)29(36)31(25)18-21-10-8-19(2)9-11-21/h5-16,25H,4,17-18H2,1-3H3,(H,30,33)/t25-/m1/s1.
What are the key properties of ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 499.57 g/mol, XLogP of 4.85, 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)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 27136617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).