2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

C70H122N4O24S6 — CID 174114526

About 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (PubChem CID 174114526) has the molecular formula C70H122N4O24S6 and a molecular weight of 1596.15 g/mol. Its IUPAC name is 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• PubChem CID: 174114526
• Molecular Formula: C70H122N4O24S6
• Molecular Weight: 1596.15 g/mol
• Exact Mass: 1594.68
• IUPAC Name: 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCOC(=O)CCN(CCCCN(CCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC
• InChI: InChI=1S/C70H122N4O24S6/c1-53(47-99-7)65(81)93-41-35-87-59(75)17-29-71(25-15-27-73(31-19-61(77)89-37-43-95-67(83)55(3)49-101-9)32-20-62(78)90-38-44-96-68(84)56(4)50-102-10)23-13-14-24-72(30-18-60(76)88-36-42-94-66(82)54(2)48-100-8)26-16-28-74(33-21-63(79)91-39-45-97-69(85)57(5)51-103-11)34-22-64(80)92-40-46-98-70(86)58(6)52-104-12/h53-58H,13-52H2,1-12H3
• InChIKey: HWRILOAIGDABDT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 328.56 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 67
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.15
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The IUPAC name of 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (CID 174114526) is 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The canonical SMILES for 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCOC(=O)CCN(CCCCN(CCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC.

What is the InChIKey of 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The InChIKey is HWRILOAIGDABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H122N4O24S6/c1-53(47-99-7)65(81)93-41-35-87-59(75)17-29-71(25-15-27-73(31-19-61(77)89-37-43-95-67(83)55(3)49-101-9)32-20-62(78)90-38-44-96-68(84)56(4)50-102-10)23-13-14-24-72(30-18-60(76)88-36-42-94-66(82)54(2)48-100-8)26-16-28-74(33-21-63(79)91-39-45-97-69(85)57(5)51-103-11)34-22-64(80)92-40-46-98-70(86)58(6)52-104-12/h53-58H,13-52H2,1-12H3.

What are the key properties of 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 1596.15 g/mol, XLogP of 6.61, 67 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[4-[3-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]butyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 174114526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).