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

C29H28ClN3O4 — CID 100706844

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

N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100706844) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 100706844
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C29H28ClN3O4/c1-31-27(35)25(18-20-9-3-2-4-10-20)33(19-21-11-7-12-22(30)17-21)26(34)15-8-16-32-28(36)23-13-5-6-14-24(23)29(32)37/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3,(H,31,35)/t25-/m0/s1
• InChIKey: MKZCPHPKWVPKLV-VWLOTQADSA-N
• XLogP: 4.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	4.10
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-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100706844) is N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

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

The InChIKey is MKZCPHPKWVPKLV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-31-27(35)25(18-20-9-3-2-4-10-20)33(19-21-11-7-12-22(30)17-21)26(34)15-8-16-32-28(36)23-13-5-6-14-24(23)29(32)37/h2-7,9-14,17,25H,8,15-16,18-19H2,1H3,(H,31,35)/t25-/m0/s1.

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

N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 518.01 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100706844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).