2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate

C111H209N5O20S5 — CID 169313147

About 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate

2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate (PubChem CID 169313147) has the molecular formula C111H209N5O20S5 and a molecular weight of 2094.24 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate
• PubChem CID: 169313147
• Molecular Formula: C111H209N5O20S5
• Molecular Weight: 2094.24 g/mol
• Exact Mass: 2092.41
• IUPAC Name: 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate
• SMILES: CCCCCCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCNCCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OOC(=O)C(C)CSCCCCCCCCCCCC
• InChI: InChI=1S/C111H209N5O20S5/c1-11-16-21-26-31-36-41-46-51-56-87-137-92-97(6)107(122)131-83-79-127-102(117)61-70-114(74-65-106(121)135-136-111(126)101(10)96-141-91-60-55-50-45-40-35-30-25-20-15-5)75-68-112-66-67-113-69-76-116(73-64-105(120)130-82-86-134-110(125)100(9)95-140-90-59-54-49-44-39-34-29-24-19-14-4)78-77-115(71-62-103(118)128-80-84-132-108(123)98(7)93-138-88-57-52-47-42-37-32-27-22-17-12-2)72-63-104(119)129-81-85-133-109(124)99(8)94-139-89-58-53-48-43-38-33-28-23-18-13-3/h97-101,112-113H,11-96H2,1-10H3
• InChIKey: DTIXUIDSZKFLNG-UHFFFAOYSA-N
• XLogP: 24.82
• TPSA: 296.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 109
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2094.24
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate?

The IUPAC name of 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate (CID 169313147) is 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate is CCCCCCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCNCCNCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCCCCCC)CCC(=O)OOC(=O)C(C)CSCCCCCCCCCCCC.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate?

The InChIKey is DTIXUIDSZKFLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H209N5O20S5/c1-11-16-21-26-31-36-41-46-51-56-87-137-92-97(6)107(122)131-83-79-127-102(117)61-70-114(74-65-106(121)135-136-111(126)101(10)96-141-91-60-55-50-45-40-35-30-25-20-15-5)75-68-112-66-67-113-69-76-116(73-64-105(120)130-82-86-134-110(125)100(9)95-140-90-59-54-49-44-39-34-29-24-19-14-4)78-77-115(71-62-103(118)128-80-84-132-108(123)98(7)93-138-88-57-52-47-42-37-32-27-22-17-12-2)72-63-104(119)129-81-85-133-109(124)99(8)94-139-89-58-53-48-43-38-33-28-23-18-13-3/h97-101,112-113H,11-96H2,1-10H3.

What are the key properties of 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate?

2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate has a molecular weight of 2094.24 g/mol, XLogP of 24.82, 109 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethylamino]ethyl-[3-(3-dodecylsulfanyl-2-methylpropanoyl)peroxy-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 169313147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).