methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate

C27H41N5O5 — CID 58223013

About methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate

methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58223013) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 58223013
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H41N5O5/c1-6-36-25-31-22(19-20-13-15-21(16-14-20)23(33)35-5)30-24(32-25)28-17-11-9-7-8-10-12-18-29-26(34)37-27(2,3)4/h13-16H,6-12,17-19H2,1-5H3,(H,29,34)(H,28,30,31,32)
• InChIKey: YTNTYBVFEDHEHL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 58223013) is methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate is CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCNC(=O)OC(C)(C)C)n1.

What is the InChIKey of methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The InChIKey is YTNTYBVFEDHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-6-36-25-31-22(19-20-13-15-21(16-14-20)23(33)35-5)30-24(32-25)28-17-11-9-7-8-10-12-18-29-26(34)37-27(2,3)4/h13-16H,6-12,17-19H2,1-5H3,(H,29,34)(H,28,30,31,32).

What are the key properties of methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 515.66 g/mol, XLogP of 4.92, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-ethoxy-6-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octylamino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).