4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H35N3O5 — CID 133151144

About 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133151144) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133151144
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C32H35N3O5/c1-22(2)33-30(37)28(20-23-11-5-4-6-12-23)35(21-24-13-9-14-25(19-24)40-3)29(36)17-10-18-34-31(38)26-15-7-8-16-27(26)32(34)39/h4-9,11-16,19,22,28H,10,17-18,20-21H2,1-3H3,(H,33,37)
• InChIKey: TZIQTYGRWHBMSU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133151144) is 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is TZIQTYGRWHBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-22(2)33-30(37)28(20-23-11-5-4-6-12-23)35(21-24-13-9-14-25(19-24)40-3)29(36)17-10-18-34-31(38)26-15-7-8-16-27(26)32(34)39/h4-9,11-16,19,22,28H,10,17-18,20-21H2,1-3H3,(H,33,37).

What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 541.65 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).