N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C32H34ClN3O4 — CID 133148337

About N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 133148337) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• PubChem CID: 133148337
• Molecular Formula: C32H34ClN3O4
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H34ClN3O4/c1-32(2,3)34-29(38)27(20-22-11-5-4-6-12-22)36(21-23-13-9-14-24(33)19-23)28(37)17-10-18-35-30(39)25-15-7-8-16-26(25)31(35)40/h4-9,11-16,19,27H,10,17-18,20-21H2,1-3H3,(H,34,38)
• InChIKey: FTUQEVHRHMFPDZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The IUPAC name of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 133148337) is N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

What is the SMILES notation for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The canonical SMILES for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The InChIKey is FTUQEVHRHMFPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-32(2,3)34-29(38)27(20-22-11-5-4-6-12-22)36(21-23-13-9-14-24(33)19-23)28(37)17-10-18-35-30(39)25-15-7-8-16-26(25)31(35)40/h4-9,11-16,19,27H,10,17-18,20-21H2,1-3H3,(H,34,38).

What are the key properties of N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 560.09 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 133148337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).