3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid

C20H28N4O5 — CID 73256497

About 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid

3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid (PubChem CID 73256497) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
• PubChem CID: 73256497
• Molecular Formula: C20H28N4O5
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.21
• IUPAC Name: 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
• SMILES: CCC(C)C(NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C20H28N4O5/c1-5-12(4)17(18(26)22-16(11(2)3)19(27)28)23-20(29)24-10-15(25)21-13-8-6-7-9-14(13)24/h6-9,11-12,16-17H,5,10H2,1-4H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)
• InChIKey: PPCXCRNXNWQRBJ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid?

The IUPAC name of 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid (CID 73256497) is 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid?

The canonical SMILES for 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid is CCC(C)C(NC(=O)N1CC(=O)Nc2ccccc21)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid?

The InChIKey is PPCXCRNXNWQRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-5-12(4)17(18(26)22-16(11(2)3)19(27)28)23-20(29)24-10-15(25)21-13-8-6-7-9-14(13)24/h6-9,11-12,16-17H,5,10H2,1-4H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28).

What are the key properties of 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid?

3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid has a molecular weight of 404.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 73256497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).