tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

C35H43N3O3S — CID 140526431

About tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 140526431) has the molecular formula C35H43N3O3S and a molecular weight of 585.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• PubChem CID: 140526431
• Molecular Formula: C35H43N3O3S
• Molecular Weight: 585.81 g/mol
• Exact Mass: 585.30
• IUPAC Name: tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
• SMILES: CCCCC(=O)N(CCCSc1nc2ccccc2n1CC(=O)OC(C)(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H43N3O3S/c1-5-6-22-32(39)37(25-29(27-16-9-7-10-17-27)28-18-11-8-12-19-28)23-15-24-42-34-36-30-20-13-14-21-31(30)38(34)26-33(40)41-35(2,3)4/h7-14,16-21,29H,5-6,15,22-26H2,1-4H3
• InChIKey: GVRHEFRVOWGYJC-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.81
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate (CID 140526431) is tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is CCCCC(=O)N(CCCSc1nc2ccccc2n1CC(=O)OC(C)(C)C)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

The InChIKey is GVRHEFRVOWGYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O3S/c1-5-6-22-32(39)37(25-29(27-16-9-7-10-17-27)28-18-11-8-12-19-28)23-15-24-42-34-36-30-20-13-14-21-31(30)38(34)26-33(40)41-35(2,3)4/h7-14,16-21,29H,5-6,15,22-26H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate?

tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 585.81 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 140526431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).