1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

C25H50BrN5O6 — CID 121383702

About 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate

1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 121383702) has the molecular formula C25H50BrN5O6 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
• PubChem CID: 121383702
• Molecular Formula: C25H50BrN5O6
• Molecular Weight: 596.61 g/mol
• Exact Mass: 595.29
• IUPAC Name: 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate
• SMILES: CC(CN(C)C)OC(=O)NCCCN(CCCNC(=O)OC(C)CN(C)C)CC(C)OC(=O)C(C)(C)Br
• InChI: InChI=1S/C25H50BrN5O6/c1-19(16-29(6)7)36-23(33)27-12-10-14-31(18-21(3)35-22(32)25(4,5)26)15-11-13-28-24(34)37-20(2)17-30(8)9/h19-21H,10-18H2,1-9H3,(H,27,33)(H,28,34)
• InChIKey: FXMZXLCGOFBQPV-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?

The IUPAC name of 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate (CID 121383702) is 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate.

What is the SMILES notation for 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?

The canonical SMILES for 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is CC(CN(C)C)OC(=O)NCCCN(CCCNC(=O)OC(C)CN(C)C)CC(C)OC(=O)C(C)(C)Br.

What is the InChIKey of 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?

The InChIKey is FXMZXLCGOFBQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50BrN5O6/c1-19(16-29(6)7)36-23(33)27-12-10-14-31(18-21(3)35-22(32)25(4,5)26)15-11-13-28-24(34)37-20(2)17-30(8)9/h19-21H,10-18H2,1-9H3,(H,27,33)(H,28,34).

What are the key properties of 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate?

1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 596.61 g/mol, XLogP of 2.53, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bis[3-[1-(dimethylamino)propan-2-yloxycarbonylamino]propyl]amino]propan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 121383702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).