ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C26H29N3O6 — CID 40774385

IUPACethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C26H29N3O6/c1-3-35-25(32)17-7-6-8-18(15-17)27-23(30)16-22-24(31)29(20-11-13-21(34-2)14-12-20)26(33)28(22)19-9-4-5-10-19/h6-8,11-15,19,22H,3-5,9-10,16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyAOMKWEKPBZKKMM-QFIPXVFZSA-N
MW479.53 g/mol
LogP3.98
Rot. Bonds8

About ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40774385) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID40774385
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Nameethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)c1
InChIInChI=1S/C26H29N3O6/c1-3-35-25(32)17-7-6-8-18(15-17)27-23(30)16-22-24(31)29(20-11-13-21(34-2)14-12-20)26(33)28(22)19-9-4-5-10-19/h6-8,11-15,19,22H,3-5,9-10,16H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKeyAOMKWEKPBZKKMM-QFIPXVFZSA-N
XLogP3.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.98
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 3-[[2-[(4R)-3-cyclopentyl-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002058
ethyl 4-[[2-[(4R)-3-cyclohexyl-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40775283
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856
2-[(4R)-3-cyclohexyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 29080609
ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002054
ethyl 3-[[2-[(4R)-1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774526
methyl 4-[[2-[(4R)-3-cyclohexyl-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41263530
2-[(4S)-3-cyclopentyl-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 41284608
2-[(4R)-3-cyclopentyl-1-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 41284607
ethyl 3-[[2-[(4R)-1-(4-chlorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284875
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 40774385) is ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2C2CCCC2)c1.
What is the InChIKey of ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is AOMKWEKPBZKKMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-3-35-25(32)17-7-6-8-18(15-17)27-23(30)16-22-24(31)29(20-11-13-21(34-2)14-12-20)26(33)28(22)19-9-4-5-10-19/h6-8,11-15,19,22H,3-5,9-10,16H2,1-2H3,(H,27,30)/t22-/m0/s1.
What are the key properties of ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 479.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4S)-3-cyclopentyl-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40774385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).