methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H25N3O5 — CID 5149585

IUPACmethyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O5/c1-16-13-21(17(2)29(16)20-11-9-19(10-12-20)25(32)34-3)23(30)15-28-24(31)22(27-26(28)33)14-18-7-5-4-6-8-18/h4-13,22H,14-15H2,1-3H3,(H,27,33)
InChIKeyLUSBDOPGHKEOOP-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.23
Rot. Bonds7

About methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 5149585) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID5149585
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C26H25N3O5/c1-16-13-21(17(2)29(16)20-11-9-19(10-12-20)25(32)34-3)23(30)15-28-24(31)22(27-26(28)33)14-18-7-5-4-6-8-18/h4-13,22H,14-15H2,1-3H3,(H,27,33)
InChIKeyLUSBDOPGHKEOOP-UHFFFAOYSA-N
XLogP3.23
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate with MolForge

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Related Compounds

5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4883549
(5S)-5-benzyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 2102714
5-benzyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 17445712
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
(5S)-3-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 40953381
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
methyl 5-[2-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7994175
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
CID 41119412
methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
CID 32828508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 5149585) is methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is LUSBDOPGHKEOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-13-21(17(2)29(16)20-11-9-19(10-12-20)25(32)34-3)23(30)15-28-24(31)22(27-26(28)33)14-18-7-5-4-6-8-18/h4-13,22H,14-15H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 459.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 5149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).