2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate

C111H192N6O27S6 — CID 174289597

About 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate

2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate (PubChem CID 174289597) has the molecular formula C111H192N6O27S6 and a molecular weight of 2235.17 g/mol. Its IUPAC name is 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
• PubChem CID: 174289597
• Molecular Formula: C111H192N6O27S6
• Molecular Weight: 2235.17 g/mol
• Exact Mass: 2233.22
• IUPAC Name: 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate
• SMILES: CCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCNC(=O)c1cc(C(=O)NCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)cc(C(=O)NCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)c1)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC
• InChI: InChI=1S/C111H192N6O27S6/c1-13-19-25-31-37-43-79-145-88(7)106(127)139-73-67-133-97(118)49-58-115(59-50-98(119)134-68-74-140-107(128)89(8)146-80-44-38-32-26-20-14-2)64-55-112-103(124)94-85-95(104(125)113-56-65-116(60-51-99(120)135-69-75-141-108(129)90(9)147-81-45-39-33-27-21-15-3)61-52-100(121)136-70-76-142-109(130)91(10)148-82-46-40-34-28-22-16-4)87-96(86-94)105(126)114-57-66-117(62-53-101(122)137-71-77-143-110(131)92(11)149-83-47-41-35-29-23-17-5)63-54-102(123)138-72-78-144-111(132)93(12)150-84-48-42-36-30-24-18-6/h85-93H,13-84H2,1-12H3,(H,112,124)(H,113,125)(H,114,126)
• InChIKey: HQHUEGLOPJEBGR-UHFFFAOYSA-N
• XLogP: 19.53
• TPSA: 412.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 102
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.17
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

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-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The IUPAC name of 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate (CID 174289597) is 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The canonical SMILES for 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate is CCCCCCCCSC(C)C(=O)OCCOC(=O)CCN(CCNC(=O)c1cc(C(=O)NCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)cc(C(=O)NCCN(CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC)c1)CCC(=O)OCCOC(=O)C(C)SCCCCCCCC.

What is the InChIKey of 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

The InChIKey is HQHUEGLOPJEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H192N6O27S6/c1-13-19-25-31-37-43-79-145-88(7)106(127)139-73-67-133-97(118)49-58-115(59-50-98(119)134-68-74-140-107(128)89(8)146-80-44-38-32-26-20-14-2)64-55-112-103(124)94-85-95(104(125)113-56-65-116(60-51-99(120)135-69-75-141-108(129)90(9)147-81-45-39-33-27-21-15-3)61-52-100(121)136-70-76-142-109(130)91(10)148-82-46-40-34-28-22-16-4)87-96(86-94)105(126)114-57-66-117(62-53-101(122)137-71-77-143-110(131)92(11)149-83-47-41-35-29-23-17-5)63-54-102(123)138-72-78-144-111(132)93(12)150-84-48-42-36-30-24-18-6/h85-93H,13-84H2,1-12H3,(H,112,124)(H,113,125)(H,114,126).

What are the key properties of 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate?

2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate has a molecular weight of 2235.17 g/mol, XLogP of 19.53, 102 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[3,5-bis[2-[bis[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]ethylcarbamoyl]benzoyl]amino]ethyl-[3-[2-(2-octylsulfanylpropanoyloxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-octylsulfanylpropanoate is sourced from PubChem (CID 174289597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).