Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate

C₂₀H₂₈N₂O₄ — CID 156560514

About Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate

Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate (PubChem CID 156560514) has the molecular formula C₂₀H₂₈N₂O₄ and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate.

Molecular Properties

• Compound Name: Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
• PubChem CID: 156560514
• Molecular Formula: C₂₀H₂₈N₂O₄
• Molecular Weight: 360.45 g/mol
• Exact Mass: 360.20
• IUPAC Name: methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
• SMILES: C=C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NCC/C=C/C(=O)OC)C1
• InChI: InChI=1S/C20H28N2O4/c1-4-5-6-10-16(2)20(25)22-14-9-11-17(15-22)19(24)21-13-8-7-12-18(23)26-3/h4-7,10,12,17H,1,8-9,11,13-15H2,2-3H3,(H,21,24)/b6-5-,12-7+,16-10+/t17-/m0/s1
• InChIKey: RBWUOMKAYHSWFX-IBWXUFDHSA-N
• XLogP: 2.15
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.45
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?

The IUPAC name of Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate (CID 156560514) is methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate.

What is the SMILES notation for Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?

The canonical SMILES for Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate is C=C/C=C\C=C(/C)C(=O)N1CCC[C@H](C(=O)NCC/C=C/C(=O)OC)C1.

What is the InChIKey of Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?

The InChIKey is RBWUOMKAYHSWFX-IBWXUFDHSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-5-6-10-16(2)20(25)22-14-9-11-17(15-22)19(24)21-13-8-7-12-18(23)26-3/h4-7,10,12,17H,1,8-9,11,13-15H2,2-3H3,(H,21,24)/b6-5-,12-7+,16-10+/t17-/m0/s1.

What are the key properties of Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?

Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate is sourced from PubChem (CID 156560514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156560514 — identifiers, structure, computed properties (public domain)

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