benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C36H32N4O4 — CID 126008384

About benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 126008384) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
• PubChem CID: 126008384
• Molecular Formula: C36H32N4O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.24
• IUPAC Name: benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
• SMILES: O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)OCc1ccccc1
• InChI: InChI=1S/C36H32N4O4/c41-35(37-30-18-20-32(21-19-30)40-39-31-14-8-3-9-15-31)34(38-36(42)44-26-29-12-6-2-7-13-29)24-27-16-22-33(23-17-27)43-25-28-10-4-1-5-11-28/h1-23,34H,24-26H2,(H,37,41)(H,38,42)/b40-39+/t34-/m1/s1
• InChIKey: KHRHFYUNMZVJGP-GQWACYRSSA-N
• XLogP: 8.16
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 126008384) is benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

The InChIKey is KHRHFYUNMZVJGP-GQWACYRSSA-N. The full InChI is InChI=1S/C36H32N4O4/c41-35(37-30-18-20-32(21-19-30)40-39-31-14-8-3-9-15-31)34(38-36(42)44-26-29-12-6-2-7-13-29)24-27-16-22-33(23-17-27)43-25-28-10-4-1-5-11-28/h1-23,34H,24-26H2,(H,37,41)(H,38,42)/b40-39+/t34-/m1/s1.

What are the key properties of benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?

benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 8.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 126008384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).