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

C27H39BN4O7S — CID 66620066

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

methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 66620066) has the molecular formula C27H39BN4O7S and a molecular weight of 574.51 g/mol. Its IUPAC name is methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 66620066
• Molecular Formula: C27H39BN4O7S
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.26
• IUPAC Name: methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)(C)S(C)(=O)=O
• InChI: InChI=1S/C27H39BN4O7S/c1-25(2,40(8,35)36)21(31-24(34)37-7)23(33)32-15-9-10-20(32)22-29-16-19(30-22)17-11-13-18(14-12-17)28-38-26(3,4)27(5,6)39-28/h11-14,16,20-21H,9-10,15H2,1-8H3,(H,29,30)(H,31,34)
• InChIKey: TZNGTWAZBWWLEN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 139.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 66620066) is methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)(C)S(C)(=O)=O.

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

The InChIKey is TZNGTWAZBWWLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN4O7S/c1-25(2,40(8,35)36)21(31-24(34)37-7)23(33)32-15-9-10-20(32)22-29-16-19(30-22)17-11-13-18(14-12-17)28-38-26(3,4)27(5,6)39-28/h11-14,16,20-21H,9-10,15H2,1-8H3,(H,29,30)(H,31,34).

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

methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 574.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-3-methylsulfonyl-1-oxo-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 66620066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).