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

C26H31N3O5 — CID 100719607

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C26H31N3O5/c1-17(2)27-24(31)18(3)29(16-19-11-13-20(34-4)14-12-19)23(30)10-7-15-28-25(32)21-8-5-6-9-22(21)26(28)33/h5-6,8-9,11-14,17-18H,7,10,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyURRRELNUFWBLOJ-SFHVURJKSA-N
MW465.55 g/mol
LogP3.01
Rot. Bonds10

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100719607) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100719607
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)C)cc1
InChIInChI=1S/C26H31N3O5/c1-17(2)27-24(31)18(3)29(16-19-11-13-20(34-4)14-12-19)23(30)10-7-15-28-25(32)21-8-5-6-9-22(21)26(28)33/h5-6,8-9,11-14,17-18H,7,10,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1
InChIKeyURRRELNUFWBLOJ-SFHVURJKSA-N
XLogP3.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719890
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100719861
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132945545
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100653456
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132674848
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
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
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653039
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132675636

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100719607) is 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC(C)C)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is URRRELNUFWBLOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(2)27-24(31)18(3)29(16-19-11-13-20(34-4)14-12-19)23(30)10-7-15-28-25(32)21-8-5-6-9-22(21)26(28)33/h5-6,8-9,11-14,17-18H,7,10,15-16H2,1-4H3,(H,27,31)/t18-/m0/s1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 465.55 g/mol, XLogP of 3.01, 10 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-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100719607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).