2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid

C24H29N3O4S — CID 69319278

About 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 69319278) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
• PubChem CID: 69319278
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CCCSc1nc2ccccc2n1CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4S/c1-24(2,3)31-23(30)26(16-18-10-5-4-6-11-18)14-9-15-32-22-25-19-12-7-8-13-20(19)27(22)17-21(28)29/h4-8,10-13H,9,14-17H2,1-3H3,(H,28,29)
• InChIKey: QMSHSPZPBMECES-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?

The IUPAC name of 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 69319278) is 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid is CC(C)(C)OC(=O)N(CCCSc1nc2ccccc2n1CC(=O)O)Cc1ccccc1.

What is the InChIKey of 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?

The InChIKey is QMSHSPZPBMECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)31-23(30)26(16-18-10-5-4-6-11-18)14-9-15-32-22-25-19-12-7-8-13-20(19)27(22)17-21(28)29/h4-8,10-13H,9,14-17H2,1-3H3,(H,28,29).

What are the key properties of 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid?

2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 455.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 69319278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).