2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

C28H51N3O8S2 — CID 165403739

About 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate

2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (PubChem CID 165403739) has the molecular formula C28H51N3O8S2 and a molecular weight of 621.86 g/mol. Its IUPAC name is 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• PubChem CID: 165403739
• Molecular Formula: C28H51N3O8S2
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC(=O)C(C)CSC
• InChI: InChI=1S/C28H51N3O8S2/c1-23(21-40-4)27(34)38-19-17-36-25(32)7-11-30(9-6-10-31-15-13-29(3)14-16-31)12-8-26(33)37-18-20-39-28(35)24(2)22-41-5/h23-24H,6-22H2,1-5H3
• InChIKey: NNGNVZPAXCKONG-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 114.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The IUPAC name of 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate (CID 165403739) is 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate.

What is the SMILES notation for 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The canonical SMILES for 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC(=O)C(C)CSC.

What is the InChIKey of 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

The InChIKey is NNGNVZPAXCKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O8S2/c1-23(21-40-4)27(34)38-19-17-36-25(32)7-11-30(9-6-10-31-15-13-29(3)14-16-31)12-8-26(33)37-18-20-39-28(35)24(2)22-41-5/h23-24H,6-22H2,1-5H3.

What are the key properties of 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate?

2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 621.86 g/mol, XLogP of 1.88, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 165403739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).