2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate

C219H399N7O48S12 — CID 169068866

About 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate

2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate (PubChem CID 169068866) has the molecular formula C219H399N7O48S12 and a molecular weight of 4283.41 g/mol. Its IUPAC name is 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate
• PubChem CID: 169068866
• Molecular Formula: C219H399N7O48S12
• Molecular Weight: 4283.41 g/mol
• Exact Mass: 4279.56
• IUPAC Name: 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate
• SMILES: CCCCCCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC
• InChI: InChI=1S/C219H399N7O48S12/c1-22-30-38-46-54-62-70-78-86-94-160-275-172-184(9)208(239)263-148-140-255-200(231)108-124-223(125-109-201(232)256-141-149-264-209(240)185(10)173-276-161-95-87-79-71-63-55-47-39-31-23-2)132-168-283-180-192(17)216(247)271-156-136-251-196(227)104-120-221(121-105-197(228)252-137-157-272-217(248)193(18)181-284-169-133-224(126-110-202(233)257-142-150-265-210(241)186(11)174-277-162-96-88-80-72-64-56-48-40-32-24-3)127-111-203(234)258-143-151-266-211(242)187(12)175-278-163-97-89-81-73-65-57-49-41-33-25-4)118-102-116-220(21)117-103-119-222(122-106-198(229)253-138-158-273-218(249)194(19)182-285-170-134-225(128-112-204(235)259-144-152-267-212(243)188(13)176-279-164-98-90-82-74-66-58-50-42-34-26-5)129-113-205(236)260-145-153-268-213(244)189(14)177-280-165-99-91-83-75-67-59-51-43-35-27-6)123-107-199(230)254-139-159-274-219(250)195(20)183-286-171-135-226(130-114-206(237)261-146-154-269-214(245)190(15)178-281-166-100-92-84-76-68-60-52-44-36-28-7)131-115-207(238)262-147-155-270-215(246)191(16)179-282-167-101-93-85-77-69-61-53-45-37-29-8/h184-195H,22-183H2,1-21H3
• InChIKey: KTLIGVOCKWLLHZ-UHFFFAOYSA-N
• XLogP: 45.03
• TPSA: 653.88 Ų
• H-Bond Acceptors: 67
• Rotatable Bonds: 216
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4283.41
LogP ≤ 5	45.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	67

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-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate?

The IUPAC name of 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate (CID 169068866) is 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate.

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

The canonical SMILES for 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate is CCCCCCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCSCC(C)C(=O)OCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC.

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

The InChIKey is KTLIGVOCKWLLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C219H399N7O48S12/c1-22-30-38-46-54-62-70-78-86-94-160-275-172-184(9)208(239)263-148-140-255-200(231)108-124-223(125-109-201(232)256-141-149-264-209(240)185(10)173-276-161-95-87-79-71-63-55-47-39-31-23-2)132-168-283-180-192(17)216(247)271-156-136-251-196(227)104-120-221(121-105-197(228)252-137-157-272-217(248)193(18)181-284-169-133-224(126-110-202(233)257-142-150-265-210(241)186(11)174-277-162-96-88-80-72-64-56-48-40-32-24-3)127-111-203(234)258-143-151-266-211(242)187(12)175-278-163-97-89-81-73-65-57-49-41-33-25-4)118-102-116-220(21)117-103-119-222(122-106-198(229)253-138-158-273-218(249)194(19)182-285-170-134-225(128-112-204(235)259-144-152-267-212(243)188(13)176-279-164-98-90-82-74-66-58-50-42-34-26-5)129-113-205(236)260-145-153-268-213(244)189(14)177-280-165-99-91-83-75-67-59-51-43-35-27-6)123-107-199(230)254-139-159-274-219(250)195(20)183-286-171-135-226(130-114-206(237)261-146-154-269-214(245)190(15)178-281-166-100-92-84-76-68-60-52-44-36-28-7)131-115-207(238)262-147-155-270-215(246)191(16)179-282-167-101-93-85-77-69-61-53-45-37-29-8/h184-195H,22-183H2,1-21H3.

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

2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate has a molecular weight of 4283.41 g/mol, XLogP of 45.03, 216 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 169068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).