(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione

C27H27N3O5 — CID 2578060

IUPAC(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1=O
InChIInChI=1S/C27H27N3O5/c1-4-27(19-8-6-5-7-9-19)25(32)29(26(33)28-27)16-22(31)21-14-17(2)30(18(21)3)20-10-11-23-24(15-20)35-13-12-34-23/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,28,33)/t27-/m0/s1
InChIKeyAKBUTGKLRCLSKS-MHZLTWQESA-N
MW473.53 g/mol
LogP3.91
Rot. Bonds6

About (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione

(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione (PubChem CID 2578060) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
PubChem CID2578060
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1=O
InChIInChI=1S/C27H27N3O5/c1-4-27(19-8-6-5-7-9-19)25(32)29(26(33)28-27)16-22(31)21-14-17(2)30(18(21)3)20-10-11-23-24(15-20)35-13-12-34-23/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,28,33)/t27-/m0/s1
InChIKeyAKBUTGKLRCLSKS-MHZLTWQESA-N
XLogP3.91
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41199001
(5R)-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2121476
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41136655
(5S)-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 41186960
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
(5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41236591
3'-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4878011
(5R)-3-[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2574250
(5S,6S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41068125
5-ethyl-3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 4804480
3'-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 42986364

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione (CID 2578060) is (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione is CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1=O.
What is the InChIKey of (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is AKBUTGKLRCLSKS-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-27(19-8-6-5-7-9-19)25(32)29(26(33)28-27)16-22(31)21-14-17(2)30(18(21)3)20-10-11-23-24(15-20)35-13-12-34-23/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,28,33)/t27-/m0/s1.
What are the key properties of (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione?
(5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 473.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 2578060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).