N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C29H52N4O3 — CID 21031606

About N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21031606) has the molecular formula C29H52N4O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21031606
• Molecular Formula: C29H52N4O3
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.40
• IUPAC Name: N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC(C)C1
• InChI: InChI=1S/C29H52N4O3/c1-19(2)25(17-23(8)28(35)32-15-12-13-22(7)18-32)31(9)29(36)26(20(3)4)30-27(34)24-14-10-11-16-33(24)21(5)6/h17,19-22,24-26H,10-16,18H2,1-9H3,(H,30,34)/b23-17+
• InChIKey: KACSFJPQSANDCQ-HAVVHWLPSA-N
• XLogP: 4.08
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21031606) is N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

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

The canonical SMILES for N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC(C)C1.

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

The InChIKey is KACSFJPQSANDCQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C29H52N4O3/c1-19(2)25(17-23(8)28(35)32-15-12-13-22(7)18-32)31(9)29(36)26(20(3)4)30-27(34)24-14-10-11-16-33(24)21(5)6/h17,19-22,24-26H,10-16,18H2,1-9H3,(H,30,34)/b23-17+.

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

N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 504.76 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-2,5-dimethyl-6-(3-methylpiperidin-1-yl)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21031606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).