N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C24H42N4O3 — CID 142813330

About N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 142813330) has the molecular formula C24H42N4O3 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 142813330
• Molecular Formula: C24H42N4O3
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.33
• IUPAC Name: N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H42N4O3/c1-17(2)21(25-22(29)20-11-7-8-15-28(20)18(3)4)24(31)26(6)16-12-19(5)23(30)27-13-9-10-14-27/h12,17-18,20-21H,7-11,13-16H2,1-6H3,(H,25,29)/b19-12+
• InChIKey: DOIKFZWTSRTEHB-XDHOZWIPSA-N
• XLogP: 2.42
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	2.42
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-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 142813330) is N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC1.

What is the InChIKey of N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is DOIKFZWTSRTEHB-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H42N4O3/c1-17(2)21(25-22(29)20-11-7-8-15-28(20)18(3)4)24(31)26(6)16-12-19(5)23(30)27-13-9-10-14-27/h12,17-18,20-21H,7-11,13-16H2,1-6H3,(H,25,29)/b19-12+.

What are the key properties of N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 434.63 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 142813330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).