[6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate

C28H50N2O7S2 — CID 174257326

About [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate

[6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate (PubChem CID 174257326) has the molecular formula C28H50N2O7S2 and a molecular weight of 590.85 g/mol. Its IUPAC name is [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

• Compound Name: [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate
• PubChem CID: 174257326
• Molecular Formula: C28H50N2O7S2
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.31
• IUPAC Name: [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate
• SMILES: CSCC(C)C(=O)OCCCC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC1CCCN1C
• InChI: InChI=1S/C28H50N2O7S2/c1-22(20-38-4)27(33)36-17-7-9-25(31)11-15-30(14-10-24-8-6-13-29(24)3)16-12-26(32)35-18-19-37-28(34)23(2)21-39-5/h22-24H,6-21H2,1-5H3
• InChIKey: GPDIEYSPANTXIT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 102.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate?

The IUPAC name of [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate (CID 174257326) is [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate.

What is the SMILES notation for [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate?

The canonical SMILES for [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate is CSCC(C)C(=O)OCCCC(=O)CCN(CCC(=O)OCCOC(=O)C(C)CSC)CCC1CCCN1C.

What is the InChIKey of [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate?

The InChIKey is GPDIEYSPANTXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O7S2/c1-22(20-38-4)27(33)36-17-7-9-25(31)11-15-30(14-10-24-8-6-13-29(24)3)16-12-26(32)35-18-19-37-28(34)23(2)21-39-5/h22-24H,6-21H2,1-5H3.

What are the key properties of [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate?

[6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate has a molecular weight of 590.85 g/mol, XLogP of 3.53, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]-4-oxohexyl] 2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 174257326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).