[(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C57H74N2O12 — CID 158191948

About [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 158191948) has the molecular formula C57H74N2O12 and a molecular weight of 979.22 g/mol. Its IUPAC name is [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 158191948
• Molecular Formula: C57H74N2O12
• Molecular Weight: 979.22 g/mol
• Exact Mass: 978.52
• IUPAC Name: [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)CCC(CC2CC/C=C\CCC2)OCCC(=O)ON2C(=O)CCC2=O)c1)c1cc(C)c(OC)c(OC)c1
• InChI: InChI=1S/C57H74N2O12/c1-7-48(44-33-40(4)55(67-6)51(36-44)66-5)56(64)58-30-14-13-20-49(58)57(65)70-50(26-23-42-22-21-38(2)39(3)32-42)43-18-15-19-46(35-43)69-37-45(60)24-25-47(34-41-16-11-9-8-10-12-17-41)68-31-29-54(63)71-59-52(61)27-28-53(59)62/h8-9,15,18-19,21-22,32-33,35-36,41,47-50H,7,10-14,16-17,20,23-31,34,37H2,1-6H3/b9-8-/t41?,47?,48-,49-,50+/m0/s1
• InChIKey: FZWFDAUTKZXVNL-GCLKAMMESA-N
• XLogP: 10.06
• TPSA: 164.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.22
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 158191948) is [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)CCC(CC2CC/C=C\CCC2)OCCC(=O)ON2C(=O)CCC2=O)c1)c1cc(C)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is FZWFDAUTKZXVNL-GCLKAMMESA-N. The full InChI is InChI=1S/C57H74N2O12/c1-7-48(44-33-40(4)55(67-6)51(36-44)66-5)56(64)58-30-14-13-20-49(58)57(65)70-50(26-23-42-22-21-38(2)39(3)32-42)43-18-15-19-46(35-43)69-37-45(60)24-25-47(34-41-16-11-9-8-10-12-17-41)68-31-29-54(63)71-59-52(61)27-28-53(59)62/h8-9,15,18-19,21-22,32-33,35-36,41,47-50H,7,10-14,16-17,20,23-31,34,37H2,1-6H3/b9-8-/t41?,47?,48-,49-,50+/m0/s1.

What are the key properties of [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 979.22 g/mol, XLogP of 10.06, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[6-[(4E)-cyclooct-4-en-1-yl]-5-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]-2-oxohexoxy]phenyl]-3-(3,4-dimethylphenyl)propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 158191948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).