2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate

C64H95N5O13S4 — CID 91168552

About 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate

2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate (PubChem CID 91168552) has the molecular formula C64H95N5O13S4 and a molecular weight of 1270.75 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate
• PubChem CID: 91168552
• Molecular Formula: C64H95N5O13S4
• Molecular Weight: 1270.75 g/mol
• Exact Mass: 1269.58
• IUPAC Name: 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate
• SMILES: CNCCSSCCNCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCNCCSSCCN)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C64H95N5O13S4/c1-63(2,51-9-17-55(18-10-51)75-39-43-79-59(71)25-30-67-33-49-85-83-47-29-65)53-13-21-57(22-14-53)77-41-45-81-61(73)27-36-69(35-7-6-8-38-70)37-28-62(74)82-46-42-78-58-23-15-54(16-24-58)64(3,4)52-11-19-56(20-12-52)76-40-44-80-60(72)26-31-68-34-50-86-84-48-32-66-5/h9-24,66-68,70H,6-8,25-50,65H2,1-5H3
• InChIKey: BHWYDSOADYUIRD-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 227.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.75
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate?

The IUPAC name of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate (CID 91168552) is 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate.

What is the SMILES notation for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate?

The canonical SMILES for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate is CNCCSSCCNCCC(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc3ccc(C(C)(C)c4ccc(OCCOC(=O)CCNCCSSCCN)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate?

The InChIKey is BHWYDSOADYUIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H95N5O13S4/c1-63(2,51-9-17-55(18-10-51)75-39-43-79-59(71)25-30-67-33-49-85-83-47-29-65)53-13-21-57(22-14-53)77-41-45-81-61(73)27-36-69(35-7-6-8-38-70)37-28-62(74)82-46-42-78-58-23-15-54(16-24-58)64(3,4)52-11-19-56(20-12-52)76-40-44-80-60(72)26-31-68-34-50-86-84-48-32-66-5/h9-24,66-68,70H,6-8,25-50,65H2,1-5H3.

What are the key properties of 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate?

2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate has a molecular weight of 1270.75 g/mol, XLogP of 8.87, 50 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-[3-[5-hydroxypentyl-[3-[2-[4-[2-[4-[2-[3-[2-[2-(methylamino)ethyldisulfanyl]ethylamino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 3-[2-(2-aminoethyldisulfanyl)ethylamino]propanoate is sourced from PubChem (CID 91168552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).