methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate

C24H32N2O6S4 — CID 53323932

About methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate

methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate (PubChem CID 53323932) has the molecular formula C24H32N2O6S4 and a molecular weight of 572.80 g/mol. Its IUPAC name is methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate
• PubChem CID: 53323932
• Molecular Formula: C24H32N2O6S4
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.11
• IUPAC Name: methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate
• SMILES: COC(=O)C(CCSSCCC(NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1
• InChI: InChI=1S/C24H32N2O6S4/c1-31-23(29)17(25-11-7-19(27)21-5-3-13-33-21)9-15-35-36-16-10-18(24(30)32-2)26-12-8-20(28)22-6-4-14-34-22/h3-6,13-14,17-18,25-26H,7-12,15-16H2,1-2H3
• InChIKey: FNIBIFIQOSXUPP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate?

The IUPAC name of methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate (CID 53323932) is methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate.

What is the SMILES notation for methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate?

The canonical SMILES for methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate is COC(=O)C(CCSSCCC(NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1.

What is the InChIKey of methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate?

The InChIKey is FNIBIFIQOSXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S4/c1-31-23(29)17(25-11-7-19(27)21-5-3-13-33-21)9-15-35-36-16-10-18(24(30)32-2)26-12-8-20(28)22-6-4-14-34-22/h3-6,13-14,17-18,25-26H,7-12,15-16H2,1-2H3.

What are the key properties of methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate?

methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate has a molecular weight of 572.80 g/mol, XLogP of 4.08, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-methoxy-4-oxo-3-[(3-oxo-3-thiophen-2-ylpropyl)amino]butyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]butanoate is sourced from PubChem (CID 53323932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).