3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C31H30N4O8 — CID 22096523

About 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 22096523) has the molecular formula C31H30N4O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
• PubChem CID: 22096523
• Molecular Formula: C31H30N4O8
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
• SMILES: CC1(c2ccccc2)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C31H30N4O8/c1-31(22-15-9-4-10-16-22)29(42)34(30(43)35(31)18-20-11-5-2-6-12-20)19-24(36)32-23(17-25(37)38)27(39)33-26(28(40)41)21-13-7-3-8-14-21/h2-16,23,26H,17-19H2,1H3,(H,32,36)(H,33,39)(H,37,38)(H,40,41)
• InChIKey: ZJUOEJJWMNTWJR-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 22096523) is 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is CC1(c2ccccc2)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

The InChIKey is ZJUOEJJWMNTWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O8/c1-31(22-15-9-4-10-16-22)29(42)34(30(43)35(31)18-20-11-5-2-6-12-20)19-24(36)32-23(17-25(37)38)27(39)33-26(28(40)41)21-13-7-3-8-14-21/h2-16,23,26H,17-19H2,1H3,(H,32,36)(H,33,39)(H,37,38)(H,40,41).

What are the key properties of 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?

3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 586.60 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22096523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).