[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate

C104H202N2O10 — CID 87469056

About [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate (PubChem CID 87469056) has the molecular formula C104H202N2O10 and a molecular weight of 1640.76 g/mol. Its IUPAC name is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate
• PubChem CID: 87469056
• Molecular Formula: C104H202N2O10
• Molecular Weight: 1640.76 g/mol
• Exact Mass: 1639.54
• IUPAC Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C104H202N2O10/c1-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-87-99(107)112-94-96(114-101(109)89-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-3)92-106(91-85-84-86-98(105)103(111)116-104(5,6)7)93-97(115-102(110)90-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-4)95-113-100(108)88-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-2/h96-98H,8-95,105H2,1-7H3
• InChIKey: CRSPMAOZDYNXJN-UHFFFAOYSA-N
• XLogP: 32.33
• TPSA: 160.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 96
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.76
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate?

The IUPAC name of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate (CID 87469056) is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate.

What is the SMILES notation for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate?

The canonical SMILES for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate?

The InChIKey is CRSPMAOZDYNXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H202N2O10/c1-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-87-99(107)112-94-96(114-101(109)89-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-3)92-106(91-85-84-86-98(105)103(111)116-104(5,6)7)93-97(115-102(110)90-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-4)95-113-100(108)88-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-2/h96-98H,8-95,105H2,1-7H3.

What are the key properties of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate?

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate has a molecular weight of 1640.76 g/mol, XLogP of 32.33, 96 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate is sourced from PubChem (CID 87469056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).