2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate

C107H192N6O28S7 — CID 164845100

About 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate

2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate (PubChem CID 164845100) has the molecular formula C107H192N6O28S7 and a molecular weight of 2235.20 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
• PubChem CID: 164845100
• Molecular Formula: C107H192N6O28S7
• Molecular Weight: 2235.20 g/mol
• Exact Mass: 2233.18
• IUPAC Name: 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
• SMILES: CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN1CCN(CCN(C)C)CC1)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC
• InChI: InChI=1S/C107H192N6O28S7/c1-14-18-22-26-29-33-74-143-81-88(6)102(122)136-67-60-129-95(115)37-44-109(43-36-94(114)128-59-66-135-101(121)87(5)80-142-73-32-25-21-17-4)56-77-146-84-91(9)105(125)139-70-63-132-98(118)40-47-111(58-79-148-86-93(11)107(127)141-72-65-134-100(120)42-49-112-52-54-113(55-53-112)51-50-108(12)13)48-41-99(119)133-64-71-140-106(126)92(10)85-147-78-57-110(45-38-96(116)130-61-68-137-103(123)89(7)82-144-75-34-30-27-23-19-15-2)46-39-97(117)131-62-69-138-104(124)90(8)83-145-76-35-31-28-24-20-16-3/h87-93H,14-86H2,1-13H3
• InChIKey: FSBUEYWWEAMCLJ-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 387.64 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 101
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.20
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

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-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The IUPAC name of 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate (CID 164845100) is 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate.

What is the SMILES notation for 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The canonical SMILES for 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate is CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN1CCN(CCN(C)C)CC1)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCC.

What is the InChIKey of 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

The InChIKey is FSBUEYWWEAMCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H192N6O28S7/c1-14-18-22-26-29-33-74-143-81-88(6)102(122)136-67-60-129-95(115)37-44-109(43-36-94(114)128-59-66-135-101(121)87(5)80-142-73-32-25-21-17-4)56-77-146-84-91(9)105(125)139-70-63-132-98(118)40-47-111(58-79-148-86-93(11)107(127)141-72-65-134-100(120)42-49-112-52-54-113(55-53-112)51-50-108(12)13)48-41-99(119)133-64-71-140-106(126)92(10)85-147-78-57-110(45-38-96(116)130-61-68-137-103(123)89(7)82-144-75-34-30-27-23-19-15-2)46-39-97(117)131-62-69-138-104(124)90(8)83-145-76-35-31-28-24-20-16-3/h87-93H,14-86H2,1-13H3.

What are the key properties of 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate?

2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate has a molecular weight of 2235.20 g/mol, XLogP of 15.65, 101 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[3-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-[2-[3-[2-[3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 164845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).