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

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133192256) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID	133192256
Molecular Formula	C32H35N3O4
Molecular Weight	525.65 g/mol
Exact Mass	525.26
IUPAC Name	4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILES	Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChI	InChI=1S/C32H35N3O4/c1-22(2)33-30(37)28(20-24-10-5-4-6-11-24)35(21-25-17-15-23(3)16-18-25)29(36)14-9-19-34-31(38)26-12-7-8-13-27(26)32(34)39/h4-8,10-13,15-18,22,28H,9,14,19-21H2,1-3H3,(H,33,37)
InChIKey	FOTXPXSGTVKEKI-UHFFFAOYSA-N
XLogP	4.54
TPSA	86.79 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133192256) is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(Cc2ccccc2)C(=O)NC(C)C)cc1.

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

The InChIKey is FOTXPXSGTVKEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-22(2)33-30(37)28(20-24-10-5-4-6-11-24)35(21-25-17-15-23(3)16-18-25)29(36)14-9-19-34-31(38)26-12-7-8-13-27(26)32(34)39/h4-8,10-13,15-18,22,28H,9,14,19-21H2,1-3H3,(H,33,37).

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 525.65 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133192256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).