bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate

C212H378N8O56S14 — CID 169079397

About bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate

bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate (PubChem CID 169079397) has the molecular formula C212H378N8O56S14 and a molecular weight of 4384.29 g/mol. Its IUPAC name is bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate.

Molecular Properties

• Compound Name: bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate
• PubChem CID: 169079397
• Molecular Formula: C212H378N8O56S14
• Molecular Weight: 4384.29 g/mol
• Exact Mass: 4380.31
• IUPAC Name: bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate
• SMILES: CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCC(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCCN(C)CCCN(C)CCC(=O)OCCOC(=O)C(C)CSCCN(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)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)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/C212H378N8O56S14/c1-26-34-42-50-58-66-142-277-156-170(9)199(235)263-128-114-249-185(221)78-76-184(77-79-186(222)250-115-129-264-200(236)171(10)157-278-143-67-59-51-43-35-27-2)92-150-285-164-178(17)207(243)271-138-124-259-195(231)88-105-219(106-89-196(232)260-125-139-274-210(246)181(20)167-288-153-111-216(99-82-189(225)253-118-132-265-201(237)172(11)158-279-144-68-60-52-44-36-28-3)100-83-190(226)254-119-133-266-202(238)173(12)159-280-145-69-61-53-45-37-29-4)109-151-286-165-179(18)208(244)272-130-116-251-187(223)80-97-214(24)95-74-93-213(23)94-75-96-215(25)98-81-188(224)252-117-131-273-209(245)180(19)166-287-152-110-220(107-90-197(233)261-126-140-275-211(247)182(21)168-289-154-112-217(101-84-191(227)255-120-134-267-203(239)174(13)160-281-146-70-62-54-46-38-30-5)102-85-192(228)256-121-135-268-204(240)175(14)161-282-147-71-63-55-47-39-31-6)108-91-198(234)262-127-141-276-212(248)183(22)169-290-155-113-218(103-86-193(229)257-122-136-269-205(241)176(15)162-283-148-72-64-56-48-40-32-7)104-87-194(230)258-123-137-270-206(242)177(16)163-284-149-73-65-57-49-41-33-8/h170-184H,26-169H2,1-25H3
• InChIKey: QIBNPEKMINZXLV-UHFFFAOYSA-N
• XLogP: 35.58
• TPSA: 762.32 Ų
• H-Bond Acceptors: 78
• Rotatable Bonds: 208
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4384.29
LogP ≤ 5	35.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	78

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 bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate?

The IUPAC name of bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate (CID 169079397) is bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate.

What is the SMILES notation for bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate?

The canonical SMILES for bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate is CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCC(CCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(C)CCCN(C)CCCN(C)CCC(=O)OCCOC(=O)C(C)CSCCN(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)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)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 bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate?

The InChIKey is QIBNPEKMINZXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C212H378N8O56S14/c1-26-34-42-50-58-66-142-277-156-170(9)199(235)263-128-114-249-185(221)78-76-184(77-79-186(222)250-115-129-264-200(236)171(10)157-278-143-67-59-51-43-35-27-2)92-150-285-164-178(17)207(243)271-138-124-259-195(231)88-105-219(106-89-196(232)260-125-139-274-210(246)181(20)167-288-153-111-216(99-82-189(225)253-118-132-265-201(237)172(11)158-279-144-68-60-52-44-36-28-3)100-83-190(226)254-119-133-266-202(238)173(12)159-280-145-69-61-53-45-37-29-4)109-151-286-165-179(18)208(244)272-130-116-251-187(223)80-97-214(24)95-74-93-213(23)94-75-96-215(25)98-81-188(224)252-117-131-273-209(245)180(19)166-287-152-110-220(107-90-197(233)261-126-140-275-211(247)182(21)168-289-154-112-217(101-84-191(227)255-120-134-267-203(239)174(13)160-281-146-70-62-54-46-38-30-5)102-85-192(228)256-121-135-268-204(240)175(14)161-282-147-71-63-55-47-39-31-6)108-91-198(234)262-127-141-276-212(248)183(22)169-290-155-113-218(103-86-193(229)257-122-136-269-205(241)176(15)162-283-148-72-64-56-48-40-32-7)104-87-194(230)258-123-137-270-206(242)177(16)163-284-149-73-65-57-49-41-33-8/h170-184H,26-169H2,1-25H3.

What are the key properties of bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate?

bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate has a molecular weight of 4384.29 g/mol, XLogP of 35.58, 208 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethyl] 4-[2-[3-[2-[3-[2-[3-[2-[3-[3-[3-[[3-[2-[3-[2-[bis[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propyl-methylamino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-[3-[2-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl]heptanedioate is sourced from PubChem (CID 169079397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).