(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione

C26H25N3O5 — CID 41119412

IUPAC(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O5/c1-16-10-20(17(2)28(16)13-19-8-9-23-24(12-19)34-15-33-23)22(30)14-29-25(31)21(27-26(29)32)11-18-6-4-3-5-7-18/h3-10,12,21H,11,13-15H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeySMHUTJAZMOJLDR-NRFANRHFSA-N
MW459.50 g/mol
LogP3.23
Rot. Bonds7

About (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione

(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione (PubChem CID 41119412) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
PubChem CID41119412
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H25N3O5/c1-16-10-20(17(2)28(16)13-19-8-9-23-24(12-19)34-15-33-23)22(30)14-29-25(31)21(27-26(29)32)11-18-6-4-3-5-7-18/h3-10,12,21H,11,13-15H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeySMHUTJAZMOJLDR-NRFANRHFSA-N
XLogP3.23
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-benzyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 2102714
5-benzyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 17445712
3'-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 4784203
(5R)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 41141338
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 4883549
(5S)-3'-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
CID 40794904
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604883
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2108646

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione (CID 41119412) is (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione?
The InChIKey is SMHUTJAZMOJLDR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-10-20(17(2)28(16)13-19-8-9-23-24(12-19)34-15-33-23)22(30)14-29-25(31)21(27-26(29)32)11-18-6-4-3-5-7-18/h3-10,12,21H,11,13-15H2,1-2H3,(H,27,32)/t21-/m0/s1.
What are the key properties of (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione?
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione has a molecular weight of 459.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione is sourced from PubChem (CID 41119412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).