methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate

C25H37BN4O5 — CID 91591117

About methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate (PubChem CID 91591117) has the molecular formula C25H37BN4O5 and a molecular weight of 484.41 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate
• PubChem CID: 91591117
• Molecular Formula: C25H37BN4O5
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.29
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate
• SMILES: CCC(NC(=O)C(NC(=O)OC)C(C)C)c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1
• InChI: InChI=1S/C25H37BN4O5/c1-9-18(29-22(31)20(15(2)3)30-23(32)33-8)21-27-14-19(28-21)16-10-12-17(13-11-16)26-34-24(4,5)25(6,7)35-26/h10-15,18,20H,9H2,1-8H3,(H,27,28)(H,29,31)(H,30,32)
• InChIKey: AQGMAARYVBZHQZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate (CID 91591117) is methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate is CCC(NC(=O)C(NC(=O)OC)C(C)C)c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate?

The InChIKey is AQGMAARYVBZHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BN4O5/c1-9-18(29-22(31)20(15(2)3)30-23(32)33-8)21-27-14-19(28-21)16-10-12-17(13-11-16)26-34-24(4,5)25(6,7)35-26/h10-15,18,20H,9H2,1-8H3,(H,27,28)(H,29,31)(H,30,32).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate has a molecular weight of 484.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]propylamino]butan-2-yl]carbamate is sourced from PubChem (CID 91591117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).