2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate

C65H112N4O24S6 — CID 174345823

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

2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate (PubChem CID 174345823) has the molecular formula C65H112N4O24S6 and a molecular weight of 1526.02 g/mol. Its IUPAC name is 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate
• PubChem CID: 174345823
• Molecular Formula: C65H112N4O24S6
• Molecular Weight: 1526.02 g/mol
• Exact Mass: 1524.60
• IUPAC Name: 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CS)CCN(CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC(=O)OCCOC(=O)C(C)CSC
• InChI: InChI=1S/C65H112N4O24S6/c1-48(42-94)60(76)88-36-30-82-54(70)12-18-66(19-13-55(71)83-31-37-89-61(77)49(2)43-95-7)24-27-69(28-25-67(20-14-56(72)84-32-38-90-62(78)50(3)44-96-8)21-15-57(73)85-33-39-91-63(79)51(4)45-97-9)29-26-68(22-16-58(74)86-34-40-92-64(80)52(5)46-98-10)23-17-59(75)87-35-41-93-65(81)53(6)47-99-11/h48-53,94H,12-47H2,1-11H3
• InChIKey: RCLFAVJIXMUMQP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 328.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1526.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate (CID 174345823) is 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate.

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

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

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

The InChIKey is RCLFAVJIXMUMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H112N4O24S6/c1-48(42-94)60(76)88-36-30-82-54(70)12-18-66(19-13-55(71)83-31-37-89-61(77)49(2)43-95-7)24-27-69(28-25-67(20-14-56(72)84-32-38-90-62(78)50(3)44-96-8)21-15-57(73)85-33-39-91-63(79)51(4)45-97-9)29-26-68(22-16-58(74)86-34-40-92-64(80)52(5)46-98-10)23-17-59(75)87-35-41-93-65(81)53(6)47-99-11/h48-53,94H,12-47H2,1-11H3.

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

2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate has a molecular weight of 1526.02 g/mol, XLogP of 4.61, 62 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[bis[2-[bis[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 174345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).