[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate

C22H23N3O5 — CID 9290608

IUPAC[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-15-7-6-10-17(13-15)19(27)30-14-18(26)24-25-20(28)22(2,23-21(25)29)12-11-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,29)(H,24,26)/t22-/m0/s1
InChIKeyVSXHRHCUDVMZTG-QFIPXVFZSA-N
MW409.44 g/mol
LogP2.13
Rot. Bonds7

About [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate

[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 9290608) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID9290608
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1
InChIInChI=1S/C22H23N3O5/c1-15-7-6-10-17(13-15)19(27)30-14-18(26)24-25-20(28)22(2,23-21(25)29)12-11-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,29)(H,24,26)/t22-/m0/s1
InChIKeyVSXHRHCUDVMZTG-QFIPXVFZSA-N
XLogP2.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290607
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018249
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346853
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646431
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016403
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate
CID 9081055
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289686
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 30639648
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]benzamide
CID 31435198
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]butanamide
CID 136513403
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808234
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]acetamide
CID 18094823

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate (CID 9290608) is [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1.
What is the InChIKey of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is VSXHRHCUDVMZTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15-7-6-10-17(13-15)19(27)30-14-18(26)24-25-20(28)22(2,23-21(25)29)12-11-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,29)(H,24,26)/t22-/m0/s1.
What are the key properties of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate?
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 409.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 9290608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).