6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid

C28H50N4O6 — CID 58651850

About 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid

6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid (PubChem CID 58651850) has the molecular formula C28H50N4O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid
• PubChem CID: 58651850
• Molecular Formula: C28H50N4O6
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.37
• IUPAC Name: 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid
• SMILES: CC(C)CC(NC(=O)/C=C/C(=O)NCCCCC(C)C(=O)O)C(=O)NCCCCCCCCCCC(N)=O
• InChI: InChI=1S/C28H50N4O6/c1-21(2)20-23(27(36)31-19-12-9-7-5-4-6-8-10-15-24(29)33)32-26(35)17-16-25(34)30-18-13-11-14-22(3)28(37)38/h16-17,21-23H,4-15,18-20H2,1-3H3,(H2,29,33)(H,30,34)(H,31,36)(H,32,35)(H,37,38)/b17-16+
• InChIKey: JFXKOQCWABAVPW-WUKNDPDISA-N
• XLogP: 3.19
• TPSA: 167.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid?

The IUPAC name of 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid (CID 58651850) is 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid.

What is the SMILES notation for 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid?

The canonical SMILES for 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid is CC(C)CC(NC(=O)/C=C/C(=O)NCCCCC(C)C(=O)O)C(=O)NCCCCCCCCCCC(N)=O.

What is the InChIKey of 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid?

The InChIKey is JFXKOQCWABAVPW-WUKNDPDISA-N. The full InChI is InChI=1S/C28H50N4O6/c1-21(2)20-23(27(36)31-19-12-9-7-5-4-6-8-10-15-24(29)33)32-26(35)17-16-25(34)30-18-13-11-14-22(3)28(37)38/h16-17,21-23H,4-15,18-20H2,1-3H3,(H2,29,33)(H,30,34)(H,31,36)(H,32,35)(H,37,38)/b17-16+.

What are the key properties of 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid?

6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid has a molecular weight of 538.73 g/mol, XLogP of 3.19, 23 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(E)-4-[[1-[(11-amino-11-oxoundecyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-2-methylhexanoic acid is sourced from PubChem (CID 58651850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).