ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate

C33H45N5O6 — CID 58223007

About ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate

ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 58223007) has the molecular formula C33H45N5O6 and a molecular weight of 607.75 g/mol. Its IUPAC name is ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 58223007
• Molecular Formula: C33H45N5O6
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.34
• IUPAC Name: ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(Cc2nc(NCc3ccc(OCCCCCCNC(=O)OC(C)(C)C)cc3)nc(OCC)n2)cc1
• InChI: InChI=1S/C33H45N5O6/c1-6-41-29(39)26-16-12-24(13-17-26)22-28-36-30(38-31(37-28)42-7-2)35-23-25-14-18-27(19-15-25)43-21-11-9-8-10-20-34-32(40)44-33(3,4)5/h12-19H,6-11,20-23H2,1-5H3,(H,34,40)(H,35,36,37,38)
• InChIKey: RCTMKHGXVLBQNU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 58223007) is ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

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

The canonical SMILES for ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2nc(NCc3ccc(OCCCCCCNC(=O)OC(C)(C)C)cc3)nc(OCC)n2)cc1.

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

The InChIKey is RCTMKHGXVLBQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O6/c1-6-41-29(39)26-16-12-24(13-17-26)22-28-36-30(38-31(37-28)42-7-2)35-23-25-14-18-27(19-15-25)43-21-11-9-8-10-20-34-32(40)44-33(3,4)5/h12-19H,6-11,20-23H2,1-5H3,(H,34,40)(H,35,36,37,38).

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

ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 607.75 g/mol, XLogP of 6.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 58223007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).