2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate

C28H41N3O10S2 — CID 135299237

About 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate

2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 135299237) has the molecular formula C28H41N3O10S2 and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 135299237
• Molecular Formula: C28H41N3O10S2
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.22
• IUPAC Name: 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate
• SMILES: O=C(CCCCC1CCSS1)NCCOC(=O)CCC(=O)NCCOCCOCCOC(=O)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H41N3O10S2/c32-25(4-2-1-3-24-11-20-42-43-24)30-13-15-40-27(34)10-9-26(33)29-12-14-38-16-17-39-18-19-41-28(35)21-22-5-7-23(8-6-22)31(36)37/h5-8,24H,1-4,9-21H2,(H,29,33)(H,30,32)
• InChIKey: YVGFXEWUBMGJHQ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 172.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	2.98
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 135299237) is 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate is O=C(CCCCC1CCSS1)NCCOC(=O)CCC(=O)NCCOCCOCCOC(=O)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The InChIKey is YVGFXEWUBMGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O10S2/c32-25(4-2-1-3-24-11-20-42-43-24)30-13-15-40-27(34)10-9-26(33)29-12-14-38-16-17-39-18-19-41-28(35)21-22-5-7-23(8-6-22)31(36)37/h5-8,24H,1-4,9-21H2,(H,29,33)(H,30,32).

What are the key properties of 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate?

2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 643.78 g/mol, XLogP of 2.98, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 135299237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).