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

C26H31N3O4 — CID 100653456

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C26H31N3O4/c1-17(2)27-24(31)19(4)29(16-20-11-6-5-10-18(20)3)23(30)14-9-15-28-25(32)21-12-7-8-13-22(21)26(28)33/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,27,31)/t19-/m0/s1
InChIKeyUODZSFUYCOKEMV-IBGZPJMESA-N
MW449.55 g/mol
LogP3.31
Rot. Bonds9

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

4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100653456) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100653456
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC(C)C
InChIInChI=1S/C26H31N3O4/c1-17(2)27-24(31)19(4)29(16-20-11-6-5-10-18(20)3)23(30)14-9-15-28-25(32)21-12-7-8-13-22(21)26(28)33/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,27,31)/t19-/m0/s1
InChIKeyUODZSFUYCOKEMV-IBGZPJMESA-N
XLogP3.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132674848
(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100663572
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719607
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226070
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132672904
N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518
(2S)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100655267
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132984599
4-(4-methylphenoxy)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100652540
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
(2S)-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100651550

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100653456) is 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC(C)C.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is UODZSFUYCOKEMV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)27-24(31)19(4)29(16-20-11-6-5-10-18(20)3)23(30)14-9-15-28-25(32)21-12-7-8-13-22(21)26(28)33/h5-8,10-13,17,19H,9,14-16H2,1-4H3,(H,27,31)/t19-/m0/s1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 449.55 g/mol, XLogP of 3.31, 9 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-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100653456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).