(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

C28H29N3O5 — CID 41186960

About (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

(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 (PubChem CID 41186960) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 41186960
• Molecular Formula: C28H29N3O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.21
• IUPAC Name: (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
• SMILES: CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)C1=O
• InChI: InChI=1S/C28H29N3O5/c1-4-28(20-10-6-5-7-11-20)26(33)31(27(34)29-28)16-23(32)22-14-18(2)30(19(22)3)15-21-17-35-24-12-8-9-13-25(24)36-21/h5-14,21H,4,15-17H2,1-3H3,(H,29,34)/t21-,28+/m1/s1
• InChIKey: GBROQGPUIOPSPX-PIKZIKFNSA-N
• XLogP: 3.98
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)C1=O.

What is the InChIKey of (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?

The InChIKey is GBROQGPUIOPSPX-PIKZIKFNSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-28(20-10-6-5-7-11-20)26(33)31(27(34)29-28)16-23(32)22-14-18(2)30(19(22)3)15-21-17-35-24-12-8-9-13-25(24)36-21/h5-14,21H,4,15-17H2,1-3H3,(H,29,34)/t21-,28+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 487.56 g/mol, XLogP of 3.98, 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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 41186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).