[2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate

C27H36Br2N2O3 — CID 52943142

About [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate

[2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 52943142) has the molecular formula C27H36Br2N2O3 and a molecular weight of 596.40 g/mol. Its IUPAC name is [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate
• PubChem CID: 52943142
• Molecular Formula: C27H36Br2N2O3
• Molecular Weight: 596.40 g/mol
• Exact Mass: 594.11
• IUPAC Name: [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(N)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H36Br2N2O3/c1-26(2,3)20-9-7-17(8-10-20)11-19(16-34-25(33)27(4,5)6)15-31-23(32)14-18-12-21(28)24(30)22(29)13-18/h7-10,12-13,19H,11,14-16,30H2,1-6H3,(H,31,32)
• InChIKey: RPJVAQLXHXMPQL-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate (CID 52943142) is [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(N)c(Br)c1)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

The InChIKey is RPJVAQLXHXMPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Br2N2O3/c1-26(2,3)20-9-7-17(8-10-20)11-19(16-34-25(33)27(4,5)6)15-31-23(32)14-18-12-21(28)24(30)22(29)13-18/h7-10,12-13,19H,11,14-16,30H2,1-6H3,(H,31,32).

What are the key properties of [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate?

[2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 596.40 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[2-(4-amino-3,5-dibromophenyl)acetyl]amino]methyl]-3-(4-tert-butylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 52943142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).