1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide

C28H48N4O8 — CID 170621029

About 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide

1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide (PubChem CID 170621029) has the molecular formula C28H48N4O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide
• PubChem CID: 170621029
• Molecular Formula: C28H48N4O8
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.35
• IUPAC Name: 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide
• SMILES: CC1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/C(C)(C)C)C1
• InChI: InChI=1S/C28H48N4O8/c1-23-17-24(21-32(20-23)27(35)25(19-29)18-28(2,3)4)26(34)31-6-8-37-10-12-39-14-16-40-15-13-38-11-9-36-7-5-30-22-33/h18,22-24H,5-17,20-21H2,1-4H3,(H,30,33)(H,31,34)/b25-18+
• InChIKey: XLTYBQWHTYXCJP-XIEYBQDHSA-N
• XLogP: 0.91
• TPSA: 148.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide?

The IUPAC name of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide (CID 170621029) is 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide?

The canonical SMILES for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide is CC1CC(C(=O)NCCOCCOCCOCCOCCOCCNC=O)CN(C(=O)/C(C#N)=C/C(C)(C)C)C1.

What is the InChIKey of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide?

The InChIKey is XLTYBQWHTYXCJP-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H48N4O8/c1-23-17-24(21-32(20-23)27(35)25(19-29)18-28(2,3)4)26(34)31-6-8-37-10-12-39-14-16-40-15-13-38-11-9-36-7-5-30-22-33/h18,22-24H,5-17,20-21H2,1-4H3,(H,30,33)(H,31,34)/b25-18+.

What are the key properties of 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide?

1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide has a molecular weight of 568.71 g/mol, XLogP of 0.91, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide is sourced from PubChem (CID 170621029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).