2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

C144H263N7O35S9 — CID 174344106

About 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate

2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (PubChem CID 174344106) has the molecular formula C144H263N7O35S9 and a molecular weight of 2941.31 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• PubChem CID: 174344106
• Molecular Formula: C144H263N7O35S9
• Molecular Weight: 2941.31 g/mol
• Exact Mass: 2938.65
• IUPAC Name: 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
• SMILES: CCCCCCCCSCC(C)COCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCN(C)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)CSCCCCCCCC
• InChI: InChI=1S/C144H263N7O35S9/c1-19-25-31-37-43-49-100-187-110-119(7)109-169-82-83-170-131(155)58-67-148(68-59-132(156)174-87-95-179-137(161)120(8)111-188-101-50-44-38-32-26-20-2)79-106-193-116-125(13)142(166)184-92-84-171-128(152)55-64-145(16)73-76-151(77-74-146(17)65-56-129(153)172-85-93-185-143(167)126(14)117-194-107-80-149(69-60-133(157)175-88-96-180-138(162)121(9)112-189-102-51-45-39-33-27-21-3)70-61-134(158)176-89-97-181-139(163)122(10)113-190-103-52-46-40-34-28-22-4)78-75-147(18)66-57-130(154)173-86-94-186-144(168)127(15)118-195-108-81-150(71-62-135(159)177-90-98-182-140(164)123(11)114-191-104-53-47-41-35-29-23-5)72-63-136(160)178-91-99-183-141(165)124(12)115-192-105-54-48-42-36-30-24-6/h119-127H,19-118H2,1-18H3
• InChIKey: LQBLQAFMTALUDJ-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 479.01 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 142
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2941.31
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

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-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate (CID 174344106) is 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is CCCCCCCCSCC(C)COCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCN(C)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)CSCCCCCCCC.

What is the InChIKey of 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

The InChIKey is LQBLQAFMTALUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H263N7O35S9/c1-19-25-31-37-43-49-100-187-110-119(7)109-169-82-83-170-131(155)58-67-148(68-59-132(156)174-87-95-179-137(161)120(8)111-188-101-50-44-38-32-26-20-2)79-106-193-116-125(13)142(166)184-92-84-171-128(152)55-64-145(16)73-76-151(77-74-146(17)65-56-129(153)172-85-93-185-143(167)126(14)117-194-107-80-149(69-60-133(157)175-88-96-180-138(162)121(9)112-189-102-51-45-39-33-27-21-3)70-61-134(158)176-89-97-181-139(163)122(10)113-190-103-52-46-40-34-28-22-4)78-75-147(18)66-57-130(154)173-86-94-186-144(168)127(15)118-195-108-81-150(71-62-135(159)177-90-98-182-140(164)123(11)114-191-104-53-47-41-35-29-23-5)72-63-136(160)178-91-99-183-141(165)124(12)115-192-105-54-48-42-36-30-24-6/h119-127H,19-118H2,1-18H3.

What are the key properties of 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate?

2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate has a molecular weight of 2941.31 g/mol, XLogP of 24.24, 142 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[3-[2-[bis[2-[[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(2-methyl-3-octylsulfanylpropoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate is sourced from PubChem (CID 174344106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).