N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C27H46N4O4 — CID 89147212

About N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 89147212) has the molecular formula C27H46N4O4 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 89147212
• Molecular Formula: C27H46N4O4
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.35
• IUPAC Name: N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCCC1C=O
• InChI: InChI=1S/C27H46N4O4/c1-18(2)22(16-19(3)25(34)31-15-11-12-20(31)17-32)30(8)26(35)23(27(4,5)6)28-24(33)21-13-9-10-14-29(21)7/h16-18,20-23H,9-15H2,1-8H3,(H,28,33)/b19-16+
• InChIKey: GEFOREIMZSYCPV-KNTRCKAVSA-N
• XLogP: 2.62
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 89147212) is N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C)C(=O)N1CCCC1C=O.

What is the InChIKey of N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is GEFOREIMZSYCPV-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H46N4O4/c1-18(2)22(16-19(3)25(34)31-15-11-12-20(31)17-32)30(8)26(35)23(27(4,5)6)28-24(33)21-13-9-10-14-29(21)7/h16-18,20-23H,9-15H2,1-8H3,(H,28,33)/b19-16+.

What are the key properties of N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 490.69 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 89147212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).