benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C27H24N2O5 — CID 86588626

IUPACbenzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESC[C@]1(c2ccc(C=O)cc2)C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H24N2O5/c1-27(23-14-12-21(18-30)13-15-23)25(32)28(17-24(31)34-19-22-10-6-3-7-11-22)26(33)29(27)16-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3/t27-/m0/s1
InChIKeyDSUAVAMFTWUEMR-MHZLTWQESA-N
MW456.50 g/mol
LogP3.92
Rot. Bonds8

About benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 86588626) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID86588626
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Namebenzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESC[C@]1(c2ccc(C=O)cc2)C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H24N2O5/c1-27(23-14-12-21(18-30)13-15-23)25(32)28(17-24(31)34-19-22-10-6-3-7-11-22)26(33)29(27)16-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3/t27-/m0/s1
InChIKeyDSUAVAMFTWUEMR-MHZLTWQESA-N
XLogP3.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate with MolForge

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Related Compounds

2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19600585
3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 22096523
(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 59894436
benzyl (4-formylphenyl) carbonate
CID 11334337
benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
(4-methylphenyl)methyl 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708264
benzyl 1-benzyl-3-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 71768437
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
benzyl 2-(2,4-dioxo-5-phenyl-1,3,5-benzotriazepin-1-yl)acetate
CID 102579726
(3,4-dichlorophenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708848
(4-propan-2-ylphenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709406

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 86588626) is benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is C[C@]1(c2ccc(C=O)cc2)C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is DSUAVAMFTWUEMR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24N2O5/c1-27(23-14-12-21(18-30)13-15-23)25(32)28(17-24(31)34-19-22-10-6-3-7-11-22)26(33)29(27)16-20-8-4-2-5-9-20/h2-15,18H,16-17,19H2,1H3/t27-/m0/s1.
What are the key properties of benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 456.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 86588626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).