N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide

C41H69N3O5S — CID 162009114

About N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide

N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide (PubChem CID 162009114) has the molecular formula C41H69N3O5S and a molecular weight of 716.09 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
• PubChem CID: 162009114
• Molecular Formula: C41H69N3O5S
• Molecular Weight: 716.09 g/mol
• Exact Mass: 715.50
• IUPAC Name: N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
• SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCCC1SCC2NC(=O)CC21
• InChI: InChI=1S/C41H69N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39(45)42-28-30-48-32-33-49-31-29-43-40(46)27-24-25-38-36-34-41(47)44-37(36)35-50-38/h36-38H,2-12,17-35H2,1H3,(H,42,45)(H,43,46)(H,44,47)
• InChIKey: YTFRGAKIGMILSB-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.09
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?

The IUPAC name of N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide (CID 162009114) is N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide.

What is the SMILES notation for N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?

The canonical SMILES for N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCCC1SCC2NC(=O)CC21.

What is the InChIKey of N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?

The InChIKey is YTFRGAKIGMILSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-39(45)42-28-30-48-32-33-49-31-29-43-40(46)27-24-25-38-36-34-41(47)44-37(36)35-50-38/h36-38H,2-12,17-35H2,1H3,(H,42,45)(H,43,46)(H,44,47).

What are the key properties of N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide?

N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide has a molecular weight of 716.09 g/mol, XLogP of 7.48, 31 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl)butanoylamino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide is sourced from PubChem (CID 162009114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).