[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C25H18BrN3O7 — CID 98410096

About [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 98410096) has the molecular formula C25H18BrN3O7 and a molecular weight of 552.34 g/mol. Its IUPAC name is [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 98410096
• Molecular Formula: C25H18BrN3O7
• Molecular Weight: 552.34 g/mol
• Exact Mass: 551.03
• IUPAC Name: [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
• SMILES: C[C@H](C(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C25H18BrN3O7/c1-14(28-23(31)17-9-5-6-10-18(17)24(28)32)25(33)36-21(15-7-3-2-4-8-15)22(30)27-20-12-11-16(29(34)35)13-19(20)26/h2-14,21H,1H3,(H,27,30)/t14-,21+/m1/s1
• InChIKey: CGQRGUDETYXQMQ-SZNDQCEHSA-N
• XLogP: 4.26
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.34
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 98410096) is [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](C(=O)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is CGQRGUDETYXQMQ-SZNDQCEHSA-N. The full InChI is InChI=1S/C25H18BrN3O7/c1-14(28-23(31)17-9-5-6-10-18(17)24(28)32)25(33)36-21(15-7-3-2-4-8-15)22(30)27-20-12-11-16(29(34)35)13-19(20)26/h2-14,21H,1H3,(H,27,30)/t14-,21+/m1/s1.

What are the key properties of [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?

[(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 552.34 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(2-bromo-4-nitroanilino)-2-oxo-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 98410096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).