4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

C29H30FN3O5 — CID 18325309

About 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 18325309) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
• PubChem CID: 18325309
• Molecular Formula: C29H30FN3O5
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
• SMILES: CC(C)CC(NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccc(F)c1
• InChI: InChI=1S/C29H30FN3O5/c1-17(2)12-25(26(34)31-16-18-6-5-9-21(30)13-18)32-24(29(37)38)10-11-33-27(35)22-14-19-7-3-4-8-20(19)15-23(22)28(33)36/h3-9,13-15,17,24-25,32H,10-12,16H2,1-2H3,(H,31,34)(H,37,38)
• InChIKey: ZPYLLHLHJRMHKM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The IUPAC name of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 18325309) is 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The canonical SMILES for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CC(C)CC(NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccc(F)c1.

What is the InChIKey of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

The InChIKey is ZPYLLHLHJRMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-17(2)12-25(26(34)31-16-18-6-5-9-21(30)13-18)32-24(29(37)38)10-11-33-27(35)22-14-19-7-3-4-8-20(19)15-23(22)28(33)36/h3-9,13-15,17,24-25,32H,10-12,16H2,1-2H3,(H,31,34)(H,37,38).

What are the key properties of 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 519.57 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 18325309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).