(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C53H95N3O8 — CID 169203700

About (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 169203700) has the molecular formula C53H95N3O8 and a molecular weight of 902.36 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 169203700
• Molecular Formula: C53H95N3O8
• Molecular Weight: 902.36 g/mol
• Exact Mass: 901.71
• IUPAC Name: (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN1CC(OC(=O)CCn2ccnc2)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C53H95N3O8/c1-4-7-10-13-16-17-18-23-31-42-61-50(57)35-29-25-30-39-56-45-48(64-52(59)37-40-55-41-38-54-46-55)44-49(56)53(60)62-43-32-24-19-22-28-36-51(58)63-47(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h38,41,46-49H,4-37,39-40,42-45H2,1-3H3/t48?,49-/m0/s1
• InChIKey: NCDFFRQKYGTPMG-NGOJWKRASA-N
• XLogP: 13.19
• TPSA: 126.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.36
LogP ≤ 5	13.19
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'}

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?

The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 169203700) is (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)CCCCCN1CC(OC(=O)CCn2ccnc2)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.

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

The InChIKey is NCDFFRQKYGTPMG-NGOJWKRASA-N. The full InChI is InChI=1S/C53H95N3O8/c1-4-7-10-13-16-17-18-23-31-42-61-50(57)35-29-25-30-39-56-45-48(64-52(59)37-40-55-41-38-54-46-55)44-49(56)53(60)62-43-32-24-19-22-28-36-51(58)63-47(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h38,41,46-49H,4-37,39-40,42-45H2,1-3H3/t48?,49-/m0/s1.

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

(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 902.36 g/mol, XLogP of 13.19, 44 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169203700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).