[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate

C37H41N5O5S — CID 67756950

About [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate

[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate (PubChem CID 67756950) has the molecular formula C37H41N5O5S and a molecular weight of 667.83 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate.

Molecular Properties

• Compound Name: [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
• PubChem CID: 67756950
• Molecular Formula: C37H41N5O5S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.28
• IUPAC Name: [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
• SMILES: CCCCNC(=O)CNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)NS(=O)(=O)c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C37H41N5O5S/c1-3-5-16-35-40-32-22-21-29(39-25-36(43)38-23-6-4-2)24-33(32)42(35)26-27-17-19-28(20-18-27)31-14-10-11-15-34(31)47-37(44)41-48(45,46)30-12-8-7-9-13-30/h7-15,17-22,24,39H,3-6,16,23,25-26H2,1-2H3,(H,38,43)(H,41,44)
• InChIKey: PRBJKFSOLBLFPX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate?

The IUPAC name of [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate (CID 67756950) is [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate.

What is the SMILES notation for [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate?

The canonical SMILES for [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate is CCCCNC(=O)CNc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)NS(=O)(=O)c4ccccc4)cc3)c2c1.

What is the InChIKey of [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate?

The InChIKey is PRBJKFSOLBLFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S/c1-3-5-16-35-40-32-22-21-29(39-25-36(43)38-23-6-4-2)24-33(32)42(35)26-27-17-19-28(20-18-27)31-14-10-11-15-34(31)47-37(44)41-48(45,46)30-12-8-7-9-13-30/h7-15,17-22,24,39H,3-6,16,23,25-26H2,1-2H3,(H,38,43)(H,41,44).

What are the key properties of [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate?

[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate has a molecular weight of 667.83 g/mol, XLogP of 6.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 67756950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).