2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate

C68H119N5O24S6 — CID 174257628

About 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate

2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate (PubChem CID 174257628) has the molecular formula C68H119N5O24S6 and a molecular weight of 1583.11 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate
• PubChem CID: 174257628
• Molecular Formula: C68H119N5O24S6
• Molecular Weight: 1583.11 g/mol
• Exact Mass: 1581.66
• IUPAC Name: 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate
• SMILES: CCC(CS)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCN(CCNCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC
• InChI: InChI=1S/C68H119N5O24S6/c1-12-56(45-98)68(85)97-44-38-91-60(77)16-24-71(23-15-59(76)88-35-41-94-65(82)53(4)48-101-9)30-32-73(26-18-62(79)90-37-43-96-67(84)55(6)50-103-11)28-20-69-19-27-72(25-17-61(78)89-36-42-95-66(83)54(5)49-102-10)31-29-70(21-13-57(74)86-33-39-92-63(80)51(2)46-99-7)22-14-58(75)87-34-40-93-64(81)52(3)47-100-8/h51-56,69,98H,12-50H2,1-11H3
• InChIKey: LBGOEBCAMFACJW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 340.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 66
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1583.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate?

The IUPAC name of 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate (CID 174257628) is 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate is CCC(CS)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCN(CCNCCN(CCC(=O)OCCOC(=O)C(C)CSC)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate?

The InChIKey is LBGOEBCAMFACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H119N5O24S6/c1-12-56(45-98)68(85)97-44-38-91-60(77)16-24-71(23-15-59(76)88-35-41-94-65(82)53(4)48-101-9)30-32-73(26-18-62(79)90-37-43-96-67(84)55(6)50-103-11)28-20-69-19-27-72(25-17-61(78)89-36-42-95-66(83)54(5)49-102-10)31-29-70(21-13-57(74)86-33-39-92-63(80)51(2)46-99-7)22-14-58(75)87-34-40-93-64(81)52(3)47-100-8/h51-56,69,98H,12-50H2,1-11H3.

What are the key properties of 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate?

2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate has a molecular weight of 1583.11 g/mol, XLogP of 4.59, 66 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylamino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 174257628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).