N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide

C23H24BrN3O4 — CID 100653039

IUPACN-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24BrN3O4/c1-15(21(29)25-2)27(14-16-9-11-17(24)12-10-16)20(28)8-5-13-26-22(30)18-6-3-4-7-19(18)23(26)31/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,25,29)/t15-/m1/s1
InChIKeyJBVGYHNYRKULSD-OAHLLOKOSA-N
MW486.37 g/mol
LogP2.99
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide

N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100653039) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100653039
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC NameN-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24BrN3O4/c1-15(21(29)25-2)27(14-16-9-11-17(24)12-10-16)20(28)8-5-13-26-22(30)18-6-3-4-7-19(18)23(26)31/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,25,29)/t15-/m1/s1
InChIKeyJBVGYHNYRKULSD-OAHLLOKOSA-N
XLogP2.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 52.99
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

N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-[(4-bromophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100653592
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100569932
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719607
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132675366
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100663315
(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 100646101
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100652977
N-[(4-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132676540
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 100653039) is N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is JBVGYHNYRKULSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-15(21(29)25-2)27(14-16-9-11-17(24)12-10-16)20(28)8-5-13-26-22(30)18-6-3-4-7-19(18)23(26)31/h3-4,6-7,9-12,15H,5,8,13-14H2,1-2H3,(H,25,29)/t15-/m1/s1.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide?
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 486.37 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100653039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).