6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C18H31N7O9 — CID 22653326

About 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 22653326) has the molecular formula C18H31N7O9 and a molecular weight of 489.49 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 22653326
• Molecular Formula: C18H31N7O9
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.22
• IUPAC Name: 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H31N7O9/c19-4-2-1-3-9(18(33)34)23-16(31)10(6-13(22)27)25-17(32)11(7-14(28)29)24-15(30)8(20)5-12(21)26/h8-11H,1-7,19-20H2,(H2,21,26)(H2,22,27)(H,23,31)(H,24,30)(H,25,32)(H,28,29)(H,33,34)
• InChIKey: XSNDJFHEBYBJSY-UHFFFAOYSA-N
• XLogP: -4.79
• TPSA: 300.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 22653326) is 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is XSNDJFHEBYBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O9/c19-4-2-1-3-9(18(33)34)23-16(31)10(6-13(22)27)25-17(32)11(7-14(28)29)24-15(30)8(20)5-12(21)26/h8-11H,1-7,19-20H2,(H2,21,26)(H2,22,27)(H,23,31)(H,24,30)(H,25,32)(H,28,29)(H,33,34).

What are the key properties of 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 489.49 g/mol, XLogP of -4.79, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22653326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).