6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid

C41H76N2O8 — CID 174140150

About 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid

6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid (PubChem CID 174140150) has the molecular formula C41H76N2O8 and a molecular weight of 725.06 g/mol. Its IUPAC name is 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
• PubChem CID: 174140150
• Molecular Formula: C41H76N2O8
• Molecular Weight: 725.06 g/mol
• Exact Mass: 724.56
• IUPAC Name: 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C)CN1CCCCCC(=O)O
• InChI: InChI=1S/C41H76N2O8/c1-5-7-9-11-14-19-25-35(26-20-15-12-10-8-6-2)50-39(46)28-22-16-13-17-24-32-49-41(48)37-33-36(51-40(47)29-31-42(3)4)34-43(37)30-23-18-21-27-38(44)45/h35-37H,5-34H2,1-4H3,(H,44,45)/t36?,37-/m0/s1
• InChIKey: IDDWUZVRLDGYBI-RWXFGYRSSA-N
• XLogP: 8.87
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.06
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid?

The IUPAC name of 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid (CID 174140150) is 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC(OC(=O)CCN(C)C)CN1CCCCCC(=O)O.

What is the InChIKey of 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid?

The InChIKey is IDDWUZVRLDGYBI-RWXFGYRSSA-N. The full InChI is InChI=1S/C41H76N2O8/c1-5-7-9-11-14-19-25-35(26-20-15-12-10-8-6-2)50-39(46)28-22-16-13-17-24-32-49-41(48)37-33-36(51-40(47)29-31-42(3)4)34-43(37)30-23-18-21-27-38(44)45/h35-37H,5-34H2,1-4H3,(H,44,45)/t36?,37-/m0/s1.

What are the key properties of 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid?

6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid has a molecular weight of 725.06 g/mol, XLogP of 8.87, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 174140150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).