1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea

C23H30N4O3 — CID 1400769

About 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea

1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea (PubChem CID 1400769) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
• PubChem CID: 1400769
• Molecular Formula: C23H30N4O3
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.23
• IUPAC Name: 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
• SMILES: CC(C)CCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C
• InChI: InChI=1S/C23H30N4O3/c1-17(2)15-16-25-22(29)26(19-13-9-6-10-14-19)20(23(25,3)4)27(30)21(28)24-18-11-7-5-8-12-18/h5-14,17,20,30H,15-16H2,1-4H3,(H,24,28)/t20-/m0/s1
• InChIKey: DFYYUCZVDHFAOD-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The IUPAC name of 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea (CID 1400769) is 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea.

What is the SMILES notation for 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The canonical SMILES for 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea is CC(C)CCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C.

What is the InChIKey of 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

The InChIKey is DFYYUCZVDHFAOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17(2)15-16-25-22(29)26(19-13-9-6-10-14-19)20(23(25,3)4)27(30)21(28)24-18-11-7-5-8-12-18/h5-14,17,20,30H,15-16H2,1-4H3,(H,24,28)/t20-/m0/s1.

What are the key properties of 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea?

1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea has a molecular weight of 410.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-5,5-dimethyl-1-(3-methylbutyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 1400769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).