2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

C29H29F2N3O5 — CID 18325486

About 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 18325486) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• PubChem CID: 18325486
• Molecular Formula: C29H29F2N3O5
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
• SMILES: CC(C)CC(NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C29H29F2N3O5/c1-16(2)9-25(26(35)32-15-17-10-20(30)14-21(31)11-17)33-24(29(38)39)7-8-34-27(36)22-12-18-5-3-4-6-19(18)13-23(22)28(34)37/h3-6,10-14,16,24-25,33H,7-9,15H2,1-2H3,(H,32,35)(H,38,39)
• InChIKey: BNKKKKHJWPHQMB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.88
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 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The IUPAC name of 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 18325486) is 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

What is the SMILES notation for 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The canonical SMILES for 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CC(C)CC(NC(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cc(F)cc(F)c1.

What is the InChIKey of 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

The InChIKey is BNKKKKHJWPHQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-16(2)9-25(26(35)32-15-17-10-20(30)14-21(31)11-17)33-24(29(38)39)7-8-34-27(36)22-12-18-5-3-4-6-19(18)13-23(22)28(34)37/h3-6,10-14,16,24-25,33H,7-9,15H2,1-2H3,(H,32,35)(H,38,39).

What are the key properties of 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?

2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 537.56 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 18325486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).