dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate

C26H38N4O8 — CID 138958229

About dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate (PubChem CID 138958229) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
• PubChem CID: 138958229
• Molecular Formula: C26H38N4O8
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(CN2CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc(C(=O)OC)c1
• InChI: InChI=1S/C26H38N4O8/c1-25(2,3)37-23(33)27-22(28-24(34)38-26(4,5)6)30-11-9-29(10-12-30)16-17-13-18(20(31)35-7)15-19(14-17)21(32)36-8/h13-15H,9-12,16H2,1-8H3,(H,27,28,33,34)
• InChIKey: MUDMRDNXNSYMOE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 136.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate (CID 138958229) is dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(CN2CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate?

The InChIKey is MUDMRDNXNSYMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O8/c1-25(2,3)37-23(33)27-22(28-24(34)38-26(4,5)6)30-11-9-29(10-12-30)16-17-13-18(20(31)35-7)15-19(14-17)21(32)36-8/h13-15H,9-12,16H2,1-8H3,(H,27,28,33,34).

What are the key properties of dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate?

dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate has a molecular weight of 534.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138958229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).