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

C32H35N3O4 — CID 100740864

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

N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100740864) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100740864
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H35N3O4/c1-23(2)21-33-30(37)28(20-24-12-5-3-6-13-24)35(22-25-14-7-4-8-15-25)29(36)18-11-19-34-31(38)26-16-9-10-17-27(26)32(34)39/h3-10,12-17,23,28H,11,18-22H2,1-2H3,(H,33,37)/t28-/m1/s1
• InChIKey: PZKSXIXXUUMXAB-MUUNZHRXSA-N
• XLogP: 4.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.48
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-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100740864) is N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)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-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is PZKSXIXXUUMXAB-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-23(2)21-33-30(37)28(20-24-12-5-3-6-13-24)35(22-25-14-7-4-8-15-25)29(36)18-11-19-34-31(38)26-16-9-10-17-27(26)32(34)39/h3-10,12-17,23,28H,11,18-22H2,1-2H3,(H,33,37)/t28-/m1/s1.

What are the key properties of N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 525.65 g/mol, XLogP of 4.48, 12 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-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100740864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).