6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid

C28H38N2O7S — CID 139403887

About 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid

6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid (PubChem CID 139403887) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid
• PubChem CID: 139403887
• Molecular Formula: C28H38N2O7S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.24
• IUPAC Name: 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid
• SMILES: CC(C)(C)OC(=O)NCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OO)CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C28H38N2O7S/c1-27(2,3)18-10-13-20-21(16-18)38-24(22(20)25(32)37-34)30-23(31)17-8-11-19(12-9-17)35-15-7-14-29-26(33)36-28(4,5)6/h8-9,11-12,18,34H,7,10,13-16H2,1-6H3,(H,29,33)(H,30,31)
• InChIKey: ZUBYJEKUSSBEMN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid?

The IUPAC name of 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid (CID 139403887) is 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid.

What is the SMILES notation for 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid?

The canonical SMILES for 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid is CC(C)(C)OC(=O)NCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OO)CCC(C(C)(C)C)C3)cc1.

What is the InChIKey of 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid?

The InChIKey is ZUBYJEKUSSBEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-27(2,3)18-10-13-20-21(16-18)38-24(22(20)25(32)37-34)30-23(31)17-8-11-19(12-9-17)35-15-7-14-29-26(33)36-28(4,5)6/h8-9,11-12,18,34H,7,10,13-16H2,1-6H3,(H,29,33)(H,30,31).

What are the key properties of 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid?

6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid has a molecular weight of 546.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboperoxoic acid is sourced from PubChem (CID 139403887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).