dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C29H34N2O9S — CID 23737649

About dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 23737649) has the molecular formula C29H34N2O9S and a molecular weight of 586.66 g/mol. Its IUPAC name is dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 23737649
• Molecular Formula: C29H34N2O9S
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.20
• IUPAC Name: dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)c1
• InChI: InChI=1S/C29H34N2O9S/c1-28(2)13-20-14-29(3,16-28)17-31(20)41(36,37)21-8-6-7-18(11-21)26(34)40-15-24(32)30-23-12-19(25(33)38-4)9-10-22(23)27(35)39-5/h6-12,20H,13-17H2,1-5H3,(H,30,32)
• InChIKey: NCYAKIBVYJBGRU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 23737649) is dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)c2)c1.

What is the InChIKey of dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is NCYAKIBVYJBGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O9S/c1-28(2)13-20-14-29(3,16-28)17-31(20)41(36,37)21-8-6-7-18(11-21)26(34)40-15-24(32)30-23-12-19(25(33)38-4)9-10-22(23)27(35)39-5/h6-12,20H,13-17H2,1-5H3,(H,30,32).

What are the key properties of dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?

dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 586.66 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[2-[3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 23737649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).