2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate

C64H92N2O13S3 — CID 159475646

About 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate

2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate (PubChem CID 159475646) has the molecular formula C64H92N2O13S3 and a molecular weight of 1193.64 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate
• PubChem CID: 159475646
• Molecular Formula: C64H92N2O13S3
• Molecular Weight: 1193.64 g/mol
• Exact Mass: 1192.58
• IUPAC Name: 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate
• SMILES: CSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCCCCSSCCN)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C64H92N2O13S3/c1-63(2,51-17-25-55(26-18-51)72-40-44-76-59(68)15-9-6-13-48-80-5)53-21-29-57(30-22-53)74-42-46-78-61(70)33-37-66(36-11-8-12-39-67)38-34-62(71)79-47-43-75-58-31-23-54(24-32-58)64(3,4)52-19-27-56(28-20-52)73-41-45-77-60(69)16-10-7-14-49-81-82-50-35-65/h17-32,67H,6-16,33-50,65H2,1-5H3
• InChIKey: QMEYDZQTXJOEQD-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 191.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.64
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate?

The IUPAC name of 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate (CID 159475646) is 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate.

What is the SMILES notation for 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate?

The canonical SMILES for 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate is CSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCCCCSSCCN)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate?

The InChIKey is QMEYDZQTXJOEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H92N2O13S3/c1-63(2,51-17-25-55(26-18-51)72-40-44-76-59(68)15-9-6-13-48-80-5)53-21-29-57(30-22-53)74-42-46-78-61(70)33-37-66(36-11-8-12-39-67)38-34-62(71)79-47-43-75-58-31-23-54(24-32-58)64(3,4)52-19-27-56(28-20-52)73-41-45-77-60(69)16-10-7-14-49-81-82-50-35-65/h17-32,67H,6-16,33-50,65H2,1-5H3.

What are the key properties of 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate?

2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate has a molecular weight of 1193.64 g/mol, XLogP of 11.80, 46 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-methylsulfanylhexanoate is sourced from PubChem (CID 159475646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).