tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate

C24H26N2O4 — CID 42603541

IUPACtert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate
SMILESC=C(C(=O)c1ccccc1)[C@H]1N(C)C(=O)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-16(20(27)18-14-10-7-11-15-18)21-25(5)22(28)19(17-12-8-6-9-13-17)26(21)23(29)30-24(2,3)4/h6-15,19,21H,1H2,2-5H3/t19-,21-/m0/s1
InChIKeyWBLFFDSQLUFADX-FPOVZHCZSA-N
MW406.48 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate

tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate (PubChem CID 42603541) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate
PubChem CID42603541
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate
SMILESC=C(C(=O)c1ccccc1)[C@H]1N(C)C(=O)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26N2O4/c1-16(20(27)18-14-10-7-11-15-18)21-25(5)22(28)19(17-12-8-6-9-13-17)26(21)23(29)30-24(2,3)4/h6-15,19,21H,1H2,2-5H3/t19-,21-/m0/s1
InChIKeyWBLFFDSQLUFADX-FPOVZHCZSA-N
XLogP4.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-Ethylphenyl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 4790937
(4R)-N-(4-Amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 66645094
Hydantoin, 1,3-bis(hydroxymethyl)-5,5-diphenyl-, diacetate (ester)
CID 213996
4-Imidazolidinone, 1-benzoyl-2-(1,1-dimethylethyl)-3-methyl-, (2S)-
CID 688128
4-Imidazolidinone, 1-benzoyl-2-(1,1-dimethylethyl)-3-methyl-, (2R)-
CID 688129
1-Benzyl-3-[2-(4-methylphenyl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2765715
5-Methyl-3-[1-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylimidazolidine-2,4-dione
CID 4875421
3-Benzyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-methyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 10502409
N-{[Methyl-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-benzamide
CID 44389981
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 118723834
Bz-Phe-Ala-Nle-pyrrolidine-1-carbonyl
CID 118723835
4-[(4-benzyl-2,5-dioxo-3-propylimidazolidin-1-yl)methyl]-N-hydroxybenzamide
CID 164617342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate (CID 42603541) is tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate is C=C(C(=O)c1ccccc1)[C@H]1N(C)C(=O)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate?
The InChIKey is WBLFFDSQLUFADX-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16(20(27)18-14-10-7-11-15-18)21-25(5)22(28)19(17-12-8-6-9-13-17)26(21)23(29)30-24(2,3)4/h6-15,19,21H,1H2,2-5H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate?
tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-3-methyl-4-oxo-2-(3-oxo-3-phenylprop-1-en-2-yl)-5-phenylimidazolidine-1-carboxylate is sourced from PubChem (CID 42603541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).