[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate

C26H46Br2N2O10 — CID 121287010

About [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate

[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate (PubChem CID 121287010) has the molecular formula C26H46Br2N2O10 and a molecular weight of 706.47 g/mol. Its IUPAC name is [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate
• PubChem CID: 121287010
• Molecular Formula: C26H46Br2N2O10
• Molecular Weight: 706.47 g/mol
• Exact Mass: 704.15
• IUPAC Name: [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(COCC(=O)NCCOCCOCCN)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
• InChI: InChI=1S/C26H46Br2N2O10/c1-23(2,3)20(32)38-16-26(17-39-21(33)24(4,5)27,18-40-22(34)25(6,7)28)15-37-14-19(31)30-9-11-36-13-12-35-10-8-29/h8-18,29H2,1-7H3,(H,30,31)
• InChIKey: ZKMGRADNDFCELG-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 161.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate (CID 121287010) is [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(COCC(=O)NCCOCCOCCN)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.

What is the InChIKey of [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate?

The InChIKey is ZKMGRADNDFCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46Br2N2O10/c1-23(2,3)20(32)38-16-26(17-39-21(33)24(4,5)27,18-40-22(34)25(6,7)28)15-37-14-19(31)30-9-11-36-13-12-35-10-8-29/h8-18,29H2,1-7H3,(H,30,31).

What are the key properties of [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate?

[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 706.47 g/mol, XLogP of 2.12, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121287010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).