(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C20H21Br3N2O3 — CID 124719960

About (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 124719960) has the molecular formula C20H21Br3N2O3 and a molecular weight of 577.11 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
• PubChem CID: 124719960
• Molecular Formula: C20H21Br3N2O3
• Molecular Weight: 577.11 g/mol
• Exact Mass: 573.91
• IUPAC Name: (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
• SMILES: Cc1cc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@H]3C2=O)c(C)cc1Br
• InChI: InChI=1S/C20H21Br3N2O3/c1-7-5-13(8(2)4-12(7)21)24-18(26)9(3)25-19(27)14-10-6-11(15(14)20(25)28)17(23)16(10)22/h4-5,9-11,14-17H,6H2,1-3H3,(H,24,26)/t9-,10+,11+,14+,15+,16-,17-/m0/s1
• InChIKey: IFWNZUBVPWZXCW-XXDARYRJSA-N
• XLogP: 4.17
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The IUPAC name of (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 124719960) is (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

What is the SMILES notation for (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The canonical SMILES for (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is Cc1cc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@H]3C2=O)c(C)cc1Br.

What is the InChIKey of (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

The InChIKey is IFWNZUBVPWZXCW-XXDARYRJSA-N. The full InChI is InChI=1S/C20H21Br3N2O3/c1-7-5-13(8(2)4-12(7)21)24-18(26)9(3)25-19(27)14-10-6-11(15(14)20(25)28)17(23)16(10)22/h4-5,9-11,14-17H,6H2,1-3H3,(H,24,26)/t9-,10+,11+,14+,15+,16-,17-/m0/s1.

What are the key properties of (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?

(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 577.11 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 124719960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).