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

C26H37BN4O5 — CID 123510376

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

methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 123510376) has the molecular formula C26H37BN4O5 and a molecular weight of 496.42 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 123510376
• Molecular Formula: C26H37BN4O5
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.29
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1cnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C26H37BN4O5/c1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)19-15-28-22(29-19)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27/h10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33)
• InChIKey: KWRLUBPBPUXWRE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 123510376) is methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1cnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.

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

The InChIKey is KWRLUBPBPUXWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN4O5/c1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)19-15-28-22(29-19)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27/h10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33).

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

methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 496.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123510376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).