5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide

C29H38N4O4 — CID 50763343

About 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide

5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide (PubChem CID 50763343) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

• Compound Name: 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
• PubChem CID: 50763343
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
• SMILES: CC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NC(C)CCc2ccccc2)c1=O
• InChI: InChI=1S/C29H38N4O4/c1-21(2)19-30-26(34)15-9-10-18-32-28(36)24-13-7-8-14-25(24)33(29(32)37)20-27(35)31-22(3)16-17-23-11-5-4-6-12-23/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: LTSTWNBMICJCRZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?

The IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide (CID 50763343) is 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide.

What is the SMILES notation for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?

The canonical SMILES for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide is CC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NC(C)CCc2ccccc2)c1=O.

What is the InChIKey of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?

The InChIKey is LTSTWNBMICJCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-21(2)19-30-26(34)15-9-10-18-32-28(36)24-13-7-8-14-25(24)33(29(32)37)20-27(35)31-22(3)16-17-23-11-5-4-6-12-23/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3,(H,30,34)(H,31,35).

What are the key properties of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?

5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide has a molecular weight of 506.65 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 50763343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).