(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

C23H27N3O4 — CID 7565866

IUPAC(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccccc3OC)C2=O)c1C
InChIInChI=1S/C23H27N3O4/c1-6-11-25-15(2)12-18(16(25)3)19(27)14-26-21(28)23(4,24-22(26)29)13-17-9-7-8-10-20(17)30-5/h6-10,12H,1,11,13-14H2,2-5H3,(H,24,29)/t23-/m0/s1
InChIKeyNKFQVTNPIMQWHC-QHCPKHFHSA-N
MW409.49 g/mol
LogP3.04
Rot. Bonds8

About (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 7565866) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
PubChem CID7565866
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccccc3OC)C2=O)c1C
InChIInChI=1S/C23H27N3O4/c1-6-11-25-15(2)12-18(16(25)3)19(27)14-26-21(28)23(4,24-22(26)29)13-17-9-7-8-10-20(17)30-5/h6-10,12H,1,11,13-14H2,2-5H3,(H,24,29)/t23-/m0/s1
InChIKeyNKFQVTNPIMQWHC-QHCPKHFHSA-N
XLogP3.04
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 7566809
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580160
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659783
(5R)-3-[2-(4-fluorophenyl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7566272
(5S)-5-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7566086
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178308
(5R)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7565739
(3S)-3'-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 2702801
(5R)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7565766
2-[(4S)-4-[(2-methoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7566741
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 7181267
N-tert-butyl-2-[(4R)-4-[(2-methoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7565842

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione (CID 7565866) is (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@](C)(Cc3ccccc3OC)C2=O)c1C.
What is the InChIKey of (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is NKFQVTNPIMQWHC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-6-11-25-15(2)12-18(16(25)3)19(27)14-26-21(28)23(4,24-22(26)29)13-17-9-7-8-10-20(17)30-5/h6-10,12H,1,11,13-14H2,2-5H3,(H,24,29)/t23-/m0/s1.
What are the key properties of (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 409.49 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 7565866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).