tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate

C34H34N4O6 — CID 86758213

About tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate

tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate (PubChem CID 86758213) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
• PubChem CID: 86758213
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
• SMILES: COCCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccccc1
• InChI: InChI=1S/C34H34N4O6/c1-34(2,3)44-33(41)37-29-21-31(43-18-17-42-4)26(14-13-24-9-6-5-7-10-24)20-28(29)36-32(40)22-30(39)25-11-8-12-27(19-25)38-16-15-35-23-38/h5-12,15-16,19-21,23H,17-18,22H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: LGAHKULBEBONIS-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate (CID 86758213) is tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate is COCCOc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1C#Cc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate?

The InChIKey is LGAHKULBEBONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-34(2,3)44-33(41)37-29-21-31(43-18-17-42-4)26(14-13-24-9-6-5-7-10-24)20-28(29)36-32(40)22-30(39)25-11-8-12-27(19-25)38-16-15-35-23-38/h5-12,15-16,19-21,23H,17-18,22H2,1-4H3,(H,36,40)(H,37,41).

What are the key properties of tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate?

tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate has a molecular weight of 594.67 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate is sourced from PubChem (CID 86758213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).