1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione

C30H43N7O8S — CID 170931656

About 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione

1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 170931656) has the molecular formula C30H43N7O8S and a molecular weight of 661.78 g/mol. Its IUPAC name is 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
• PubChem CID: 170931656
• Molecular Formula: C30H43N7O8S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.29
• IUPAC Name: 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione
• SMILES: Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)N3CCN(CCN4C(=O)CC(S)C4=O)CC3)cc2)nn1
• InChI: InChI=1S/C30H43N7O8S/c1-23-31-33-29(34-32-23)24-2-4-25(5-3-24)45-21-20-44-19-18-43-17-16-42-15-14-41-13-6-27(38)36-10-7-35(8-11-36)9-12-37-28(39)22-26(46)30(37)40/h2-5,26,46H,6-22H2,1H3
• InChIKey: JYVAHHCDQXBBHW-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 158.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione?

The IUPAC name of 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione (CID 170931656) is 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione.

What is the SMILES notation for 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione?

The canonical SMILES for 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione is Cc1nnc(-c2ccc(OCCOCCOCCOCCOCCC(=O)N3CCN(CCN4C(=O)CC(S)C4=O)CC3)cc2)nn1.

What is the InChIKey of 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione?

The InChIKey is JYVAHHCDQXBBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O8S/c1-23-31-33-29(34-32-23)24-2-4-25(5-3-24)45-21-20-44-19-18-43-17-16-42-15-14-41-13-6-27(38)36-10-7-35(8-11-36)9-12-37-28(39)22-26(46)30(37)40/h2-5,26,46H,6-22H2,1H3.

What are the key properties of 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione?

1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 661.78 g/mol, XLogP of 0.28, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]ethyl]-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 170931656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).