(2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate

C107H133F12N5O33 — CID 159289944

About (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate

(2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate (PubChem CID 159289944) has the molecular formula C107H133F12N5O33 and a molecular weight of 2245.22 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate
• PubChem CID: 159289944
• Molecular Formula: C107H133F12N5O33
• Molecular Weight: 2245.22 g/mol
• Exact Mass: 2243.87
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate
• SMILES: COCCOCCOCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)Cc2c(F)c(F)cc(F)c2F)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)C(CC(=O)CCOCCOCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)Cc2c(F)c(F)cc(F)c2F)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)Cc1ccc(OCC(=O)Oc2c(F)c(F)cc(F)c2F)cc1
• InChI: InChI=1S/C107H133F12N5O33/c1-137-34-35-145-50-51-153-59-53-147-44-37-139-28-3-5-93(129)91(62-74-10-16-80(17-11-74)155-70-78(127)65-83-102(116)86(110)67-87(111)103(83)117)123-96(132)23-31-142-40-47-150-56-58-152-49-42-144-33-25-121-107(136)75(60-72-6-12-81(13-7-72)156-71-99(135)157-106-104(118)88(112)68-89(113)105(106)119)63-76(125)21-29-140-38-45-148-54-52-146-43-36-138-27-2-4-92(128)90(61-73-8-14-79(15-9-73)154-69-77(126)64-82-100(114)84(108)66-85(109)101(82)115)122-95(131)22-30-141-39-46-149-55-57-151-48-41-143-32-24-120-94(130)20-26-124-97(133)18-19-98(124)134/h6-19,66-68,75,90-91H,2-5,20-65,69-71H2,1H3,(H,120,130)(H,121,136)(H,122,131)(H,123,132)
• InChIKey: IODWKWSPGMHQCR-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 450.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 92
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2245.22
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate (CID 159289944) is (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate is COCCOCCOCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)Cc2c(F)c(F)cc(F)c2F)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)C(CC(=O)CCOCCOCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)Cc2c(F)c(F)cc(F)c2F)cc1)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)Cc1ccc(OCC(=O)Oc2c(F)c(F)cc(F)c2F)cc1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate?

The InChIKey is IODWKWSPGMHQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H133F12N5O33/c1-137-34-35-145-50-51-153-59-53-147-44-37-139-28-3-5-93(129)91(62-74-10-16-80(17-11-74)155-70-78(127)65-83-102(116)86(110)67-87(111)103(83)117)123-96(132)23-31-142-40-47-150-56-58-152-49-42-144-33-25-121-107(136)75(60-72-6-12-81(13-7-72)156-71-99(135)157-106-104(118)88(112)68-89(113)105(106)119)63-76(125)21-29-140-38-45-148-54-52-146-43-36-138-27-2-4-92(128)90(61-73-8-14-79(15-9-73)154-69-77(126)64-82-100(114)84(108)66-85(109)101(82)115)122-95(131)22-30-141-39-46-149-55-57-151-48-41-143-32-24-120-94(130)20-26-124-97(133)18-19-98(124)134/h6-19,66-68,75,90-91H,2-5,20-65,69-71H2,1H3,(H,120,130)(H,121,136)(H,122,131)(H,123,132).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate?

(2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate has a molecular weight of 2245.22 g/mol, XLogP of 8.62, 92 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 2-[4-[6-[2-[2-[2-[5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[3-[[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-oxo-1-[4-[2-oxo-3-(2,3,5,6-tetrafluorophenyl)propoxy]phenyl]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-oxohexyl]phenoxy]acetate is sourced from PubChem (CID 159289944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).