[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

C31H31F3N4O7 — CID 175692404

About [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 175692404) has the molecular formula C31H31F3N4O7 and a molecular weight of 628.60 g/mol. Its IUPAC name is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 175692404
• Molecular Formula: C31H31F3N4O7
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.21
• IUPAC Name: [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(N)C(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H30N4O5.C2HF3O2/c1-19(2)25(30)28(36)38-31-26(34)22-14-12-21(13-15-22)18-33-24-11-7-6-10-23(24)27(35)32(29(33)37)17-16-20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-15,19,25H,16-18,30H2,1-2H3,(H,31,34);(H,6,7)
• InChIKey: KMFJMRUPFMUXNH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 162.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 175692404) is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(C)C(N)C(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is KMFJMRUPFMUXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5.C2HF3O2/c1-19(2)25(30)28(36)38-31-26(34)22-14-12-21(13-15-22)18-33-24-11-7-6-10-23(24)27(35)32(29(33)37)17-16-20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-15,19,25H,16-18,30H2,1-2H3,(H,31,34);(H,6,7).

What are the key properties of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 628.60 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).