tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

C29H39N3O4S — CID 86620029

About tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 86620029) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• PubChem CID: 86620029
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1c(SCCCN(CCc2ccccc2)C(=O)OC(C)(C)C)nc2ccccc21
• InChI: InChI=1S/C29H39N3O4S/c1-28(2,3)35-25(33)21-32-24-16-11-10-15-23(24)30-26(32)37-20-12-18-31(27(34)36-29(4,5)6)19-17-22-13-8-7-9-14-22/h7-11,13-16H,12,17-21H2,1-6H3
• InChIKey: CLVCARBUWBESEU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (CID 86620029) is tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCCCN(CCc2ccccc2)C(=O)OC(C)(C)C)nc2ccccc21.

What is the InChIKey of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The InChIKey is CLVCARBUWBESEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-28(2,3)35-25(33)21-32-24-16-11-10-15-23(24)30-26(32)37-20-12-18-31(27(34)36-29(4,5)6)19-17-22-13-8-7-9-14-22/h7-11,13-16H,12,17-21H2,1-6H3.

What are the key properties of tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 525.72 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 86620029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).