methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H26BrN5O5S — CID 66620255

About methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66620255) has the molecular formula C20H26BrN5O5S and a molecular weight of 528.43 g/mol. Its IUPAC name is methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66620255
• Molecular Formula: C20H26BrN5O5S
• Molecular Weight: 528.43 g/mol
• Exact Mass: 527.08
• IUPAC Name: methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CN(S(C)(=O)=O)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C20H26BrN5O5S/c1-12(2)17(24-20(28)31-3)19(27)26-11-25(32(4,29)30)10-16(26)18-22-9-15(23-18)13-5-7-14(21)8-6-13/h5-9,12,16-17H,10-11H2,1-4H3,(H,22,23)(H,24,28)
• InChIKey: ZPBRZFQABKMYRO-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66620255) is methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CN(S(C)(=O)=O)CC1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.

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

The InChIKey is ZPBRZFQABKMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O5S/c1-12(2)17(24-20(28)31-3)19(27)26-11-25(32(4,29)30)10-16(26)18-22-9-15(23-18)13-5-7-14(21)8-6-13/h5-9,12,16-17H,10-11H2,1-4H3,(H,22,23)(H,24,28).

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

methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 528.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[5-[5-(4-bromophenyl)-1H-imidazol-2-yl]-3-methylsulfonylimidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66620255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).