[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate

C37H64Br3N3O13 — CID 157312452

About [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate

[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate (PubChem CID 157312452) has the molecular formula C37H64Br3N3O13 and a molecular weight of 998.64 g/mol. Its IUPAC name is [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate
• PubChem CID: 157312452
• Molecular Formula: C37H64Br3N3O13
• Molecular Weight: 998.64 g/mol
• Exact Mass: 995.20
• IUPAC Name: [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate
• SMILES: CN(C)CCC(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/C37H64Br3N3O13/c1-33(2,3)56-32(49)42-27(14-16-43(10)11)28(45)41-15-18-51-20-19-50-17-12-13-26(44)21-52-22-37(23-53-29(46)34(4,5)38,24-54-30(47)35(6,7)39)25-55-31(48)36(8,9)40/h27H,12-25H2,1-11H3,(H,41,45)(H,42,49)
• InChIKey: MYPLFLRJNAMJEZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 194.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate (CID 157312452) is [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate is CN(C)CCC(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 [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate?

The InChIKey is MYPLFLRJNAMJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64Br3N3O13/c1-33(2,3)56-32(49)42-27(14-16-43(10)11)28(45)41-15-18-51-20-19-50-17-12-13-26(44)21-52-22-37(23-53-29(46)34(4,5)38,24-54-30(47)35(6,7)39)25-55-31(48)36(8,9)40/h27H,12-25H2,1-11H3,(H,41,45)(H,42,49).

What are the key properties of [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate?

[2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate has a molecular weight of 998.64 g/mol, XLogP of 4.48, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[(2-bromo-2-methylpropanoyl)oxymethyl]-3-[5-[2-[2-[[4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]propyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 157312452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).