1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea

C38H34N4O6 — CID 54061666

About 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea

1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea (PubChem CID 54061666) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea.

Molecular Properties

• Compound Name: 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea
• PubChem CID: 54061666
• Molecular Formula: C38H34N4O6
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.25
• IUPAC Name: 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea
• SMILES: NC(=O)N(Cc1ccc(C(=O)c2cccc(C(=O)c3ccc(CN(OCc4ccccc4)C(N)=O)cc3)c2)cc1)OCc1ccccc1
• InChI: InChI=1S/C38H34N4O6/c39-37(45)41(47-25-29-8-3-1-4-9-29)23-27-14-18-31(19-15-27)35(43)33-12-7-13-34(22-33)36(44)32-20-16-28(17-21-32)24-42(38(40)46)48-26-30-10-5-2-6-11-30/h1-22H,23-26H2,(H2,39,45)(H2,40,46)
• InChIKey: MADNTBLGEVOZJY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 145.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea?

The IUPAC name of 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea (CID 54061666) is 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea.

What is the SMILES notation for 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea?

The canonical SMILES for 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea is NC(=O)N(Cc1ccc(C(=O)c2cccc(C(=O)c3ccc(CN(OCc4ccccc4)C(N)=O)cc3)c2)cc1)OCc1ccccc1.

What is the InChIKey of 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea?

The InChIKey is MADNTBLGEVOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6/c39-37(45)41(47-25-29-8-3-1-4-9-29)23-27-14-18-31(19-15-27)35(43)33-12-7-13-34(22-33)36(44)32-20-16-28(17-21-32)24-42(38(40)46)48-26-30-10-5-2-6-11-30/h1-22H,23-26H2,(H2,39,45)(H2,40,46).

What are the key properties of 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea?

1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea has a molecular weight of 642.71 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea is sourced from PubChem (CID 54061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).