methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate

C26H22N2O5 — CID 71697908

IUPACmethyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](CC(=O)c2ccccc2)c2ccccc2)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H22N2O5/c1-33-24(31)26(23(30)28(25(32)27-26)20-15-9-4-10-16-20)21(18-11-5-2-6-12-18)17-22(29)19-13-7-3-8-14-19/h2-16,21H,17H2,1H3,(H,27,32)/t21-,26-/m0/s1
InChIKeyILCNUAUIOCBMMH-LVXARBLLSA-N
MW442.47 g/mol
LogP3.71
Rot. Bonds7

About methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate

methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate (PubChem CID 71697908) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate
PubChem CID71697908
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate
SMILESCOC(=O)[C@@]1([C@@H](CC(=O)c2ccccc2)c2ccccc2)NC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H22N2O5/c1-33-24(31)26(23(30)28(25(32)27-26)20-15-9-4-10-16-20)21(18-11-5-2-6-12-18)17-22(29)19-13-7-3-8-14-19/h2-16,21H,17H2,1H3,(H,27,32)/t21-,26-/m0/s1
InChIKeyILCNUAUIOCBMMH-LVXARBLLSA-N
XLogP3.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate (CID 71697908) is methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate is COC(=O)[C@@]1([C@@H](CC(=O)c2ccccc2)c2ccccc2)NC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate?
The InChIKey is ILCNUAUIOCBMMH-LVXARBLLSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-33-24(31)26(23(30)28(25(32)27-26)20-15-9-4-10-16-20)21(18-11-5-2-6-12-18)17-22(29)19-13-7-3-8-14-19/h2-16,21H,17H2,1H3,(H,27,32)/t21-,26-/m0/s1.
What are the key properties of methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate?
methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2,5-dioxo-4-[(1S)-3-oxo-1,3-diphenylpropyl]-1-phenylimidazolidine-4-carboxylate is sourced from PubChem (CID 71697908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).