N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C32H34BrN3O4 — CID 133228679

About N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 133228679) has the molecular formula C32H34BrN3O4 and a molecular weight of 604.55 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• PubChem CID: 133228679
• Molecular Formula: C32H34BrN3O4
• Molecular Weight: 604.55 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H34BrN3O4/c1-3-22(2)34-30(38)28(20-23-11-5-4-6-12-23)36(21-24-13-9-14-25(33)19-24)29(37)17-10-18-35-31(39)26-15-7-8-16-27(26)32(35)40/h4-9,11-16,19,22,28H,3,10,17-18,20-21H2,1-2H3,(H,34,38)
• InChIKey: JWNXHJMGWKTNLP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	5.38
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-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 133228679) is N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide?

The InChIKey is JWNXHJMGWKTNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O4/c1-3-22(2)34-30(38)28(20-23-11-5-4-6-12-23)36(21-24-13-9-14-25(33)19-24)29(37)17-10-18-35-31(39)26-15-7-8-16-27(26)32(35)40/h4-9,11-16,19,22,28H,3,10,17-18,20-21H2,1-2H3,(H,34,38).

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

N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 604.55 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 133228679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).