2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate

C27H46N2O10S2 — CID 160697150

About 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate

2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate (PubChem CID 160697150) has the molecular formula C27H46N2O10S2 and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
• PubChem CID: 160697150
• Molecular Formula: C27H46N2O10S2
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.26
• IUPAC Name: 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
• SMILES: O=C(CCCOCCO)CCC(=O)OCCOCCNC(=O)CCC(=O)OCCNC(=O)CCCCC1CCSS1
• InChI: InChI=1S/C27H46N2O10S2/c30-14-18-36-15-3-4-22(31)7-9-26(34)39-20-19-37-16-12-28-25(33)8-10-27(35)38-17-13-29-24(32)6-2-1-5-23-11-21-40-41-23/h23,30H,1-21H2,(H,28,33)(H,29,32)
• InChIKey: NDDNEXRUFCMJAE-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 166.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
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 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate?

The IUPAC name of 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate (CID 160697150) is 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate.

What is the SMILES notation for 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate?

The canonical SMILES for 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate is O=C(CCCOCCO)CCC(=O)OCCOCCNC(=O)CCC(=O)OCCNC(=O)CCCCC1CCSS1.

What is the InChIKey of 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate?

The InChIKey is NDDNEXRUFCMJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O10S2/c30-14-18-36-15-3-4-22(31)7-9-26(34)39-20-19-37-16-12-28-25(33)8-10-27(35)38-17-13-29-24(32)6-2-1-5-23-11-21-40-41-23/h23,30H,1-21H2,(H,28,33)(H,29,32).

What are the key properties of 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate?

2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate has a molecular weight of 622.80 g/mol, XLogP of 1.95, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate is sourced from PubChem (CID 160697150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).