butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate

C33H36N4O4 — CID 70796481

About butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate

butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 70796481) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 70796481
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: CCCCOC(=O)NC(CCc1ccccc1)C(=O)NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
• InChI: InChI=1S/C33H36N4O4/c1-2-3-22-41-32(39)36-29(19-18-25-12-6-4-7-13-25)31(38)37-30(26-14-8-5-9-15-26)33(40,27-16-10-20-34-23-27)28-17-11-21-35-24-28/h4-17,20-21,23-24,29-30,40H,2-3,18-19,22H2,1H3,(H,36,39)(H,37,38)
• InChIKey: YYGTZEJSIYHAMM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 70796481) is butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate is CCCCOC(=O)NC(CCc1ccccc1)C(=O)NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1.

What is the InChIKey of butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is YYGTZEJSIYHAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-2-3-22-41-32(39)36-29(19-18-25-12-6-4-7-13-25)31(38)37-30(26-14-8-5-9-15-26)33(40,27-16-10-20-34-23-27)28-17-11-21-35-24-28/h4-17,20-21,23-24,29-30,40H,2-3,18-19,22H2,1H3,(H,36,39)(H,37,38).

What are the key properties of butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate?

butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 552.68 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[1-[(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70796481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).