2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate

C68H102N2O13S4 — CID 159367251

About 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate

2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate (PubChem CID 159367251) has the molecular formula C68H102N2O13S4 and a molecular weight of 1283.83 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate
• PubChem CID: 159367251
• Molecular Formula: C68H102N2O13S4
• Molecular Weight: 1283.83 g/mol
• Exact Mass: 1282.63
• IUPAC Name: 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate
• SMILES: CCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1.CCCSSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H64N2O9S2.C27H38O4S2/c1-4-27-50-39(46)20-24-43(23-8-6-9-26-44)25-21-40(47)52-31-29-49-37-18-14-35(15-19-37)41(2,3)34-12-16-36(17-13-34)48-28-30-51-38(45)11-7-5-10-32-53-54-33-22-42;1-5-20-32-33-21-8-6-7-9-26(28)31-19-18-30-25-16-12-23(13-17-25)27(2,3)22-10-14-24(29-4)15-11-22/h12-19,44H,4-11,20-33,42H2,1-3H3;10-17H,5-9,18-21H2,1-4H3
• InChIKey: LJHBSRZVNDKADG-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 191.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 48
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.83
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate?

The IUPAC name of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate (CID 159367251) is 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate.

What is the SMILES notation for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate?

The canonical SMILES for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate is CCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCCCCSSCCN)cc2)cc1.CCCSSCCCCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate?

The InChIKey is LJHBSRZVNDKADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N2O9S2.C27H38O4S2/c1-4-27-50-39(46)20-24-43(23-8-6-9-26-44)25-21-40(47)52-31-29-49-37-18-14-35(15-19-37)41(2,3)34-12-16-36(17-13-34)48-28-30-51-38(45)11-7-5-10-32-53-54-33-22-42;1-5-20-32-33-21-8-6-7-9-26(28)31-19-18-30-25-16-12-23(13-17-25)27(2,3)22-10-14-24(29-4)15-11-22/h12-19,44H,4-11,20-33,42H2,1-3H3;10-17H,5-9,18-21H2,1-4H3.

What are the key properties of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate?

2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate has a molecular weight of 1283.83 g/mol, XLogP of 14.25, 48 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-(3-oxo-3-propoxypropyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethyl 6-(propyldisulfanyl)hexanoate is sourced from PubChem (CID 159367251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).