N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C29H29N3O4 — CID 100663315

IUPACN-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H29N3O4/c1-30-27(34)25(19-21-11-4-2-5-12-21)32(20-22-13-6-3-7-14-22)26(33)17-10-18-31-28(35)23-15-8-9-16-24(23)29(31)36/h2-9,11-16,25H,10,17-20H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeySJKYBJKUJOHZGD-VWLOTQADSA-N
MW483.57 g/mol
LogP3.45
Rot. Bonds10

About N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100663315) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100663315
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H29N3O4/c1-30-27(34)25(19-21-11-4-2-5-12-21)32(20-22-13-6-3-7-14-22)26(33)17-10-18-31-28(35)23-15-8-9-16-24(23)29(31)36/h2-9,11-16,25H,10,17-20H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeySJKYBJKUJOHZGD-VWLOTQADSA-N
XLogP3.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.45
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-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100706844
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100740864
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
N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100690053
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
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 100650272
N-[(3-chlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132625199
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133201145
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 133148337
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-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 132630932
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100663315) is N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is SJKYBJKUJOHZGD-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-30-27(34)25(19-21-11-4-2-5-12-21)32(20-22-13-6-3-7-14-22)26(33)17-10-18-31-28(35)23-15-8-9-16-24(23)29(31)36/h2-9,11-16,25H,10,17-20H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 483.57 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100663315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).