[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

C39H67Br3N4O13 — CID 162124971

About [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate

[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (PubChem CID 162124971) has the molecular formula C39H67Br3N4O13 and a molecular weight of 1039.69 g/mol. Its IUPAC name is [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
• PubChem CID: 162124971
• Molecular Formula: C39H67Br3N4O13
• Molecular Weight: 1039.69 g/mol
• Exact Mass: 1036.23
• IUPAC Name: [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
• SMILES: [H]/N=C(\N)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCCC(=O)COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br
• InChI: InChI=1S/C39H67Br3N4O13/c1-35(2,3)59-34(52)46-28(15-11-10-12-16-29(43)44)30(48)45-17-19-54-21-20-53-18-13-14-27(47)22-55-23-39(24-56-31(49)36(4,5)40,25-57-32(50)37(6,7)41)26-58-33(51)38(8,9)42/h28H,10-26H2,1-9H3,(H3,43,44)(H,45,48)(H,46,52)/t28-/m0/s1
• InChIKey: BCXLYIWIOCBBGD-NDEPHWFRSA-N
• XLogP: 5.42
• TPSA: 240.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate (CID 162124971) is [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]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-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is [H]/N=C(\N)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCCC(=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-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

The InChIKey is BCXLYIWIOCBBGD-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H67Br3N4O13/c1-35(2,3)59-34(52)46-28(15-11-10-12-16-29(43)44)30(48)45-17-19-54-21-20-53-18-13-14-27(47)22-55-23-39(24-56-31(49)36(4,5)40,25-57-32(50)37(6,7)41)26-58-33(51)38(8,9)42/h28H,10-26H2,1-9H3,(H3,43,44)(H,45,48)(H,46,52)/t28-/m0/s1.

What are the key properties of [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate?

[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 1039.69 g/mol, XLogP of 5.42, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 162124971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).