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

C27H39BN4O5S — CID 123500596

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

methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123500596) has the molecular formula C27H39BN4O5S and a molecular weight of 542.51 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123500596
• Molecular Formula: C27H39BN4O5S
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.27
• IUPAC Name: methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(SC)CC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C27H39BN4O5S/c1-16(2)22(31-25(34)35-7)24(33)32-15-19(38-8)13-21(32)23-29-14-20(30-23)17-9-11-18(12-10-17)28-36-26(3,4)27(5,6)37-28/h9-12,14,16,19,21-22H,13,15H2,1-8H3,(H,29,30)(H,31,34)
• InChIKey: LMWUWFQHVRWBGI-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123500596) is methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(SC)CC1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.

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

The InChIKey is LMWUWFQHVRWBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN4O5S/c1-16(2)22(31-25(34)35-7)24(33)32-15-19(38-8)13-21(32)23-29-14-20(30-23)17-9-11-18(12-10-17)28-36-26(3,4)27(5,6)37-28/h9-12,14,16,19,21-22H,13,15H2,1-8H3,(H,29,30)(H,31,34).

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

methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 542.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[4-methylsulfanyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123500596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).