methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

C21H26N4O3 — CID 123746165

About methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123746165) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123746165
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)=CC1c1ncc(-c2ccccc2)[nH]1)C(C)C
• InChI: InChI=1S/C21H26N4O3/c1-13(2)18(24-21(27)28-4)20(26)25-12-14(3)10-17(25)19-22-11-16(23-19)15-8-6-5-7-9-15/h5-11,13,17-18H,12H2,1-4H3,(H,22,23)(H,24,27)
• InChIKey: RSQGFKJDPKWFHR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate (CID 123746165) is methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)=CC1c1ncc(-c2ccccc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is RSQGFKJDPKWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13(2)18(24-21(27)28-4)20(26)25-12-14(3)10-17(25)19-22-11-16(23-19)15-8-6-5-7-9-15/h5-11,13,17-18H,12H2,1-4H3,(H,22,23)(H,24,27).

What are the key properties of methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[4-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,5-dihydropyrrol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123746165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).