benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate

C37H44N2O11 — CID 70218331

About benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate

benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate (PubChem CID 70218331) has the molecular formula C37H44N2O11 and a molecular weight of 692.76 g/mol. Its IUPAC name is benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate.

Molecular Properties

• Compound Name: benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
• PubChem CID: 70218331
• Molecular Formula: C37H44N2O11
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.29
• IUPAC Name: benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate
• SMILES: COCCOCC(=O)OC(OC(=O)N(C(=O)c1cccc(OC)c1C)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H44N2O11/c1-24-19-25(2)21-28(20-24)32(41)39(37(4,5)6)38(33(42)29-15-12-16-30(46-8)26(29)3)36(44)50-35(49-31(40)23-47-18-17-45-7)34(43)48-22-27-13-10-9-11-14-27/h9-16,19-21,35H,17-18,22-23H2,1-8H3
• InChIKey: KHGGZGZUUJMBAR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 147.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate?

The IUPAC name of benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate (CID 70218331) is benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate.

What is the SMILES notation for benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate?

The canonical SMILES for benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate is COCCOCC(=O)OC(OC(=O)N(C(=O)c1cccc(OC)c1C)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate?

The InChIKey is KHGGZGZUUJMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O11/c1-24-19-25(2)21-28(20-24)32(41)39(37(4,5)6)38(33(42)29-15-12-16-30(46-8)26(29)3)36(44)50-35(49-31(40)23-47-18-17-45-7)34(43)48-22-27-13-10-9-11-14-27/h9-16,19-21,35H,17-18,22-23H2,1-8H3.

What are the key properties of benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate?

benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate has a molecular weight of 692.76 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-[2-(2-methoxyethoxy)acetyl]oxyacetate is sourced from PubChem (CID 70218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).