[2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

C33H59Br3N4O11 — CID 121287041

About [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

[2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (PubChem CID 121287041) has the molecular formula C33H59Br3N4O11 and a molecular weight of 927.56 g/mol. Its IUPAC name is [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
• PubChem CID: 121287041
• Molecular Formula: C33H59Br3N4O11
• Molecular Weight: 927.56 g/mol
• Exact Mass: 924.17
• IUPAC Name: [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
• SMILES: CN(C)CCCC[C@H](N)C(=O)NCCOCCOCCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
• InChI: InChI=1S/C33H59Br3N4O11/c1-30(2,34)27(43)49-21-33(22-50-28(44)31(3,4)35,23-51-29(45)32(5,6)36)20-48-19-25(41)38-12-15-46-17-18-47-16-13-39-26(42)24(37)11-9-10-14-40(7)8/h24H,9-23,37H2,1-8H3,(H,38,41)(H,39,42)/t24-/m0/s1
• InChIKey: RKACNPIKMWZCOE-DEOSSOPVSA-N
• XLogP: 2.46
• TPSA: 194.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (CID 121287041) is [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is CN(C)CCCC[C@H](N)C(=O)NCCOCCOCCNC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br.

What is the InChIKey of [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The InChIKey is RKACNPIKMWZCOE-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H59Br3N4O11/c1-30(2,34)27(43)49-21-33(22-50-28(44)31(3,4)35,23-51-29(45)32(5,6)36)20-48-19-25(41)38-12-15-46-17-18-47-16-13-39-26(42)24(37)11-9-10-14-40(7)8/h24H,9-23,37H2,1-8H3,(H,38,41)(H,39,42)/t24-/m0/s1.

What are the key properties of [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

[2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 927.56 g/mol, XLogP of 2.46, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-[2-[2-[[(2S)-2-amino-6-(dimethylamino)hexanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121287041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).