2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate

C19H31N3O8S — CID 58290226

About 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate

2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 58290226) has the molecular formula C19H31N3O8S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 58290226
• Molecular Formula: C19H31N3O8S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.18
• IUPAC Name: 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: COCCOC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=C(SC)C1=O
• InChI: InChI=1S/C19H31N3O8S/c1-27-10-13-30-19(26)21-6-9-29-12-11-28-8-5-20-16(23)4-3-7-22-17(24)14-15(31-2)18(22)25/h14H,3-13H2,1-2H3,(H,20,23)(H,21,26)
• InChIKey: MYMKRFGBQGTDME-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 58290226) is 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is COCCOC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)C=C(SC)C1=O.

What is the InChIKey of 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is MYMKRFGBQGTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O8S/c1-27-10-13-30-19(26)21-6-9-29-12-11-28-8-5-20-16(23)4-3-7-22-17(24)14-15(31-2)18(22)25/h14H,3-13H2,1-2H3,(H,20,23)(H,21,26).

What are the key properties of 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate?

2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 461.54 g/mol, XLogP of -0.10, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58290226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).