tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate

C56H100N2O16 — CID 176560922

About tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate

tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate (PubChem CID 176560922) has the molecular formula C56H100N2O16 and a molecular weight of 1057.41 g/mol. Its IUPAC name is tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate
• PubChem CID: 176560922
• Molecular Formula: C56H100N2O16
• Molecular Weight: 1057.41 g/mol
• Exact Mass: 1056.71
• IUPAC Name: tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate
• SMILES: CCCCCCCC(=O)OCCCCCOC(=O)CC(CC(=O)OCCCCCOC(=O)CCCCCCC)(OC(=O)CCN(C)CCNC(=O)OC(C)(C)C)C(=O)OCCCCCOC(=O)CCCCCCC
• InChI: InChI=1S/C56H100N2O16/c1-8-11-14-17-23-32-47(59)67-39-26-20-29-42-70-51(63)45-56(73-50(62)35-37-58(7)38-36-57-54(66)74-55(4,5)6,53(65)72-44-31-22-28-41-69-49(61)34-25-19-16-13-10-3)46-52(64)71-43-30-21-27-40-68-48(60)33-24-18-15-12-9-2/h8-46H2,1-7H3,(H,57,66)
• InChIKey: GSIQEKLJPBFPOL-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 225.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.41
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate?

The IUPAC name of tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate (CID 176560922) is tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate.

What is the SMILES notation for tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate?

The canonical SMILES for tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate is CCCCCCCC(=O)OCCCCCOC(=O)CC(CC(=O)OCCCCCOC(=O)CCCCCCC)(OC(=O)CCN(C)CCNC(=O)OC(C)(C)C)C(=O)OCCCCCOC(=O)CCCCCCC.

What is the InChIKey of tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate?

The InChIKey is GSIQEKLJPBFPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N2O16/c1-8-11-14-17-23-32-47(59)67-39-26-20-29-42-70-51(63)45-56(73-50(62)35-37-58(7)38-36-57-54(66)74-55(4,5)6,53(65)72-44-31-22-28-41-69-49(61)34-25-19-16-13-10-3)46-52(64)71-43-30-21-27-40-68-48(60)33-24-18-15-12-9-2/h8-46H2,1-7H3,(H,57,66).

What are the key properties of tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate?

tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate has a molecular weight of 1057.41 g/mol, XLogP of 10.75, 48 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-octanoyloxypentyl) 2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]propane-1,2,3-tricarboxylate is sourced from PubChem (CID 176560922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).