5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

C30H34N4O5 — CID 94071172

About 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (PubChem CID 94071172) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
• PubChem CID: 94071172
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
• SMILES: C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21
• InChI: InChI=1S/C30H34N4O5/c1-22(16-17-23-10-3-2-4-11-23)32-28(36)21-34-26-14-6-5-13-25(26)29(37)33(30(34)38)18-8-7-15-27(35)31-20-24-12-9-19-39-24/h2-6,9-14,19,22H,7-8,15-18,20-21H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1
• InChIKey: VGKGTSFADHBJCJ-JOCHJYFZSA-N
• XLogP: 3.38
• TPSA: 115.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?

The IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (CID 94071172) is 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.

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

The canonical SMILES for 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21.

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

The InChIKey is VGKGTSFADHBJCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-22(16-17-23-10-3-2-4-11-23)32-28(36)21-34-26-14-6-5-13-25(26)29(37)33(30(34)38)18-8-7-15-27(35)31-20-24-12-9-19-39-24/h2-6,9-14,19,22H,7-8,15-18,20-21H2,1H3,(H,31,35)(H,32,36)/t22-/m1/s1.

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

5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide has a molecular weight of 530.63 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dioxo-1-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]quinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is sourced from PubChem (CID 94071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).