2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate

C25H44N2O8S — CID 142541976

About 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate

2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate (PubChem CID 142541976) has the molecular formula C25H44N2O8S and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
• PubChem CID: 142541976
• Molecular Formula: C25H44N2O8S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate
• SMILES: C/C=C\SC1CCC(NC(=O)OCCOCCOCCOCCOCCNC(=O)CCC(C)=O)CC1
• InChI: InChI=1S/C25H44N2O8S/c1-3-20-36-23-7-5-22(6-8-23)27-25(30)35-19-18-34-17-16-33-15-14-32-13-12-31-11-10-26-24(29)9-4-21(2)28/h3,20,22-23H,4-19H2,1-2H3,(H,26,29)(H,27,30)/b20-3-
• InChIKey: CRYYSELXEXEXQT-DYUKFFQPSA-N
• XLogP: 2.84
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate?

The IUPAC name of 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate (CID 142541976) is 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate is C/C=C\SC1CCC(NC(=O)OCCOCCOCCOCCOCCNC(=O)CCC(C)=O)CC1.

What is the InChIKey of 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate?

The InChIKey is CRYYSELXEXEXQT-DYUKFFQPSA-N. The full InChI is InChI=1S/C25H44N2O8S/c1-3-20-36-23-7-5-22(6-8-23)27-25(30)35-19-18-34-17-16-33-15-14-32-13-12-31-11-10-26-24(29)9-4-21(2)28/h3,20,22-23H,4-19H2,1-2H3,(H,26,29)(H,27,30)/b20-3-.

What are the key properties of 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate?

2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate has a molecular weight of 532.70 g/mol, XLogP of 2.84, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-[4-[(Z)-prop-1-enyl]sulfanylcyclohexyl]carbamate is sourced from PubChem (CID 142541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).