tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

C32H45N3O9 — CID 175514026

About tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (PubChem CID 175514026) has the molecular formula C32H45N3O9 and a molecular weight of 615.72 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
• PubChem CID: 175514026
• Molecular Formula: C32H45N3O9
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.32
• IUPAC Name: tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
• SMILES: COCCOCCOCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C32H45N3O9/c1-31(2,3)43-29(38)23-10-14-25(15-11-23)34-28(37)26(35-30(39)44-32(4,5)6)20-22-8-12-24(13-9-22)33-27(36)21-42-19-18-41-17-16-40-7/h8-15,26H,16-21H2,1-7H3,(H,33,36)(H,34,37)(H,35,39)
• InChIKey: ZKCHDEGISLKUMR-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
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 tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (CID 175514026) is tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is COCCOCCOCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The InChIKey is ZKCHDEGISLKUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O9/c1-31(2,3)43-29(38)23-10-14-25(15-11-23)34-28(37)26(35-30(39)44-32(4,5)6)20-22-8-12-24(13-9-22)33-27(36)21-42-19-18-41-17-16-40-7/h8-15,26H,16-21H2,1-7H3,(H,33,36)(H,34,37)(H,35,39).

What are the key properties of tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate has a molecular weight of 615.72 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 175514026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).