2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

C59H112N4O12S3 — CID 176835601

About 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (PubChem CID 176835601) has the molecular formula C59H112N4O12S3 and a molecular weight of 1165.76 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• PubChem CID: 176835601
• Molecular Formula: C59H112N4O12S3
• Molecular Weight: 1165.76 g/mol
• Exact Mass: 1164.74
• IUPAC Name: 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• SMILES: CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCNCC)CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
• InChI: InChI=1S/C59H112N4O12S3/c1-8-12-15-18-21-24-45-76-48-51(5)57(67)73-42-39-70-54(64)27-33-62(34-28-55(65)71-40-43-74-58(68)52(6)49-77-46-25-22-19-16-13-9-2)37-31-61-32-38-63(36-30-60-11-4)35-29-56(66)72-41-44-75-59(69)53(7)50-78-47-26-23-20-17-14-10-3/h51-53,60-61H,8-50H2,1-7H3
• InChIKey: PNRWIMREYWSKSL-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 58
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.76
LogP ≤ 5	10.41
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (CID 176835601) is 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCNCC)CCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC.

What is the InChIKey of 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The InChIKey is PNRWIMREYWSKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112N4O12S3/c1-8-12-15-18-21-24-45-76-48-51(5)57(67)73-42-39-70-54(64)27-33-62(34-28-55(65)71-40-43-74-58(68)52(6)49-77-46-25-22-19-16-13-9-2)37-31-61-32-38-63(36-30-60-11-4)35-29-56(66)72-41-44-75-59(69)53(7)50-78-47-26-23-20-17-14-10-3/h51-53,60-61H,8-50H2,1-7H3.

What are the key properties of 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate has a molecular weight of 1165.76 g/mol, XLogP of 10.41, 58 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-(ethylamino)ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is sourced from PubChem (CID 176835601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).