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

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100516379) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name	4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID	100516379
Molecular Formula	C31H32FN3O4
Molecular Weight	529.61 g/mol
Exact Mass	529.24
IUPAC Name	4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILES	CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C31H32FN3O4/c1-21(2)33-29(37)27(19-22-9-4-3-5-10-22)35(20-23-14-16-24(32)17-15-23)28(36)13-8-18-34-30(38)25-11-6-7-12-26(25)31(34)39/h3-7,9-12,14-17,21,27H,8,13,18-20H2,1-2H3,(H,33,37)/t27-/m1/s1
InChIKey	MDIXUEBZLQVFEJ-HHHXNRCGSA-N
XLogP	4.37
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	529.61
LogP ≤ 5	4.37
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-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100516379) is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-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-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

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

The InChIKey is MDIXUEBZLQVFEJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-21(2)33-29(37)27(19-22-9-4-3-5-10-22)35(20-23-14-16-24(32)17-15-23)28(36)13-8-18-34-30(38)25-11-6-7-12-26(25)31(34)39/h3-7,9-12,14-17,21,27H,8,13,18-20H2,1-2H3,(H,33,37)/t27-/m1/s1.

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 529.61 g/mol, XLogP of 4.37, 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-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100516379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).