2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide

C20H29N3O6 — CID 126417321

About 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide

2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide (PubChem CID 126417321) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide
• PubChem CID: 126417321
• Molecular Formula: C20H29N3O6
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.21
• IUPAC Name: 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(C)C)C2=O)cc1OC
• InChI: InChI=1S/C20H29N3O6/c1-12(2)15(11-24)21-18(25)10-14-19(26)23(20(27)22-14)8-7-13-5-6-16(28-3)17(9-13)29-4/h5-6,9,12,14-15,24H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,27)/t14-,15-/m0/s1
• InChIKey: HQFMXGRJWZYEBP-GJZGRUSLSA-N
• XLogP: 0.69
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
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 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide?

The IUPAC name of 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide (CID 126417321) is 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide?

The canonical SMILES for 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide is COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(C)C)C2=O)cc1OC.

What is the InChIKey of 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide?

The InChIKey is HQFMXGRJWZYEBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12(2)15(11-24)21-18(25)10-14-19(26)23(20(27)22-14)8-7-13-5-6-16(28-3)17(9-13)29-4/h5-6,9,12,14-15,24H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,27)/t14-,15-/m0/s1.

What are the key properties of 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide?

2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 0.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 126417321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).