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

C49H92N2O8 — CID 169203552

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

(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 169203552) has the molecular formula C49H92N2O8 and a molecular weight of 837.28 g/mol. Its IUPAC name is (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 169203552
• Molecular Formula: C49H92N2O8
• Molecular Weight: 837.28 g/mol
• Exact Mass: 836.69
• IUPAC Name: (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-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
• InChI: InChI=1S/C49H92N2O8/c1-6-9-12-15-18-19-20-23-30-39-56-46(52)34-27-24-29-37-51-42-44(59-48(54)36-38-50(4)5)41-45(51)49(55)57-40-31-28-35-47(53)58-43(32-25-21-16-13-10-7-2)33-26-22-17-14-11-8-3/h43-45H,6-42H2,1-5H3/t44-,45+/m1/s1
• InChIKey: VALJPQVDIDCLJS-UVTBUIGASA-N
• XLogP: 11.69
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.28
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 169203552) is (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-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.

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

The InChIKey is VALJPQVDIDCLJS-UVTBUIGASA-N. The full InChI is InChI=1S/C49H92N2O8/c1-6-9-12-15-18-19-20-23-30-39-56-46(52)34-27-24-29-37-51-42-44(59-48(54)36-38-50(4)5)41-45(51)49(55)57-40-31-28-35-47(53)58-43(32-25-21-16-13-10-7-2)33-26-22-17-14-11-8-3/h43-45H,6-42H2,1-5H3/t44-,45+/m1/s1.

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

(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 837.28 g/mol, XLogP of 11.69, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169203552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).