[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C66H126N2O9 — CID 176885092

About [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 176885092) has the molecular formula C66H126N2O9 and a molecular weight of 1091.74 g/mol. Its IUPAC name is [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 176885092
• Molecular Formula: C66H126N2O9
• Molecular Weight: 1091.74 g/mol
• Exact Mass: 1090.95
• IUPAC Name: [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCC(=O)OC(CCCCCCCC)(CCCCCCCC)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C66H126N2O9/c1-8-13-18-23-28-29-30-35-44-55-73-62(69)48-39-36-43-53-68-58-60(75-63(70)50-54-67(6)7)57-61(68)65(72)74-56-45-40-49-64(71)77-66(51-41-33-26-21-16-11-4,52-42-34-27-22-17-12-5)76-59(46-37-31-24-19-14-9-2)47-38-32-25-20-15-10-3/h59-61H,8-58H2,1-7H3/t60-,61-/m0/s1
• InChIKey: UYDKNGVXHIPDCY-OBXNHJGZSA-N
• XLogP: 17.90
• TPSA: 120.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.74
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The IUPAC name of [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 176885092) is [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCC(=O)OC(CCCCCCCC)(CCCCCCCC)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The InChIKey is UYDKNGVXHIPDCY-OBXNHJGZSA-N. The full InChI is InChI=1S/C66H126N2O9/c1-8-13-18-23-28-29-30-35-44-55-73-62(69)48-39-36-43-53-68-58-60(75-63(70)50-54-67(6)7)57-61(68)65(72)74-56-45-40-49-64(71)77-66(51-41-33-26-21-16-11-4,52-42-34-27-22-17-12-5)76-59(46-37-31-24-19-14-9-2)47-38-32-25-20-15-10-3/h59-61H,8-58H2,1-7H3/t60-,61-/m0/s1.

What are the key properties of [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 1091.74 g/mol, XLogP of 17.90, 57 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176885092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).