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

C32H35N3O5 — CID 133201145

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

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 133201145) 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-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 133201145
• 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-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H35N3O5/c1-3-18-33-30(37)28(21-23-11-5-4-6-12-23)35(22-24-13-9-14-25(20-24)40-2)29(36)17-10-19-34-31(38)26-15-7-8-16-27(26)32(34)39/h4-9,11-16,20,28H,3,10,17-19,21-22H2,1-2H3,(H,33,37)
• InChIKey: AXSFEWNICUOVFO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• 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-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 133201145) is 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)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-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

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

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

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 541.65 g/mol, XLogP of 4.24, 13 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-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133201145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).