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

C31H31IN2O6 — CID 86758210

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

tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate (PubChem CID 86758210) has the molecular formula C31H31IN2O6 and a molecular weight of 654.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
• PubChem CID: 86758210
• Molecular Formula: C31H31IN2O6
• Molecular Weight: 654.50 g/mol
• Exact Mass: 654.12
• IUPAC Name: tert-butyl N-[2-[[3-(3-iodophenyl)-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(I)c2)cc1C#Cc1ccccc1
• InChI: InChI=1S/C31H31IN2O6/c1-31(2,3)40-30(37)34-26-19-28(39-16-15-38-4)23(14-13-21-9-6-5-7-10-21)18-25(26)33-29(36)20-27(35)22-11-8-12-24(32)17-22/h5-12,17-19H,15-16,20H2,1-4H3,(H,33,36)(H,34,37)
• InChIKey: ZUVFMXFEIQUCEV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate (CID 86758210) is tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[3-(3-iodophenyl)-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(I)c2)cc1C#Cc1ccccc1.

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

The InChIKey is ZUVFMXFEIQUCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31IN2O6/c1-31(2,3)40-30(37)34-26-19-28(39-16-15-38-4)23(14-13-21-9-6-5-7-10-21)18-25(26)33-29(36)20-27(35)22-11-8-12-24(32)17-22/h5-12,17-19H,15-16,20H2,1-4H3,(H,33,36)(H,34,37).

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

tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate has a molecular weight of 654.50 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate is sourced from PubChem (CID 86758210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).