(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C52H101N3O6 — CID 174288851

About (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 174288851) has the molecular formula C52H101N3O6 and a molecular weight of 864.39 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 174288851
• Molecular Formula: C52H101N3O6
• Molecular Weight: 864.39 g/mol
• Exact Mass: 863.77
• IUPAC Name: (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](NCCCN(C)C)CC1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C52H101N3O6/c1-6-9-12-15-18-19-20-25-33-43-59-50(56)38-31-27-32-42-55-46-47(53-40-35-41-54(4)5)45-49(55)52(58)60-44-34-26-21-24-30-39-51(57)61-48(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h47-49,53H,6-46H2,1-5H3/t47-,49?/m0/s1
• InChIKey: AOTPSMSQSYXIRG-KWTAPBBBSA-N
• XLogP: 12.90
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.39
LogP ≤ 5	12.90
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 (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 174288851) is (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](NCCCN(C)C)CC1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The InChIKey is AOTPSMSQSYXIRG-KWTAPBBBSA-N. The full InChI is InChI=1S/C52H101N3O6/c1-6-9-12-15-18-19-20-25-33-43-59-50(56)38-31-27-32-42-55-46-47(53-40-35-41-54(4)5)45-49(55)52(58)60-44-34-26-21-24-30-39-51(57)61-48(36-28-22-16-13-10-7-2)37-29-23-17-14-11-8-3/h47-49,53H,6-46H2,1-5H3/t47-,49?/m0/s1.

What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 864.39 g/mol, XLogP of 12.90, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 174288851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).