ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane

C26H53N3O4 — CID 143024162

About ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane

ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane (PubChem CID 143024162) has the molecular formula C26H53N3O4 and a molecular weight of 471.73 g/mol. Its IUPAC name is ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane.

Molecular Properties

• Compound Name: ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane
• PubChem CID: 143024162
• Molecular Formula: C26H53N3O4
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.40
• IUPAC Name: ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane
• SMILES: C/C(=C\CNC(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)O.CC.CC.CCC
• InChI: InChI=1S/C19H33N3O4.C3H8.2C2H6/c1-12(2)16(18(24)20-10-9-14(5)19(25)26)21-17(23)15-8-6-7-11-22(15)13(3)4;1-3-2;2*1-2/h9,12-13,15-16H,6-8,10-11H2,1-5H3,(H,20,24)(H,21,23)(H,25,26);3H2,1-2H3;2*1-2H3/b14-9+
• InChIKey: GNOGSVXPYAQOKA-LQFHBUQSSA-N
• XLogP: 5.01
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
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 ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane?

The IUPAC name of ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane (CID 143024162) is ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane.

What is the SMILES notation for ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane?

The canonical SMILES for ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane is C/C(=C\CNC(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)O.CC.CC.CCC.

What is the InChIKey of ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane?

The InChIKey is GNOGSVXPYAQOKA-LQFHBUQSSA-N. The full InChI is InChI=1S/C19H33N3O4.C3H8.2C2H6/c1-12(2)16(18(24)20-10-9-14(5)19(25)26)21-17(23)15-8-6-7-11-22(15)13(3)4;1-3-2;2*1-2/h9,12-13,15-16H,6-8,10-11H2,1-5H3,(H,20,24)(H,21,23)(H,25,26);3H2,1-2H3;2*1-2H3/b14-9+;;;.

What are the key properties of ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane?

ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane has a molecular weight of 471.73 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane is sourced from PubChem (CID 143024162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).