6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid

C19H34N6O8 — CID 18478774

About 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 18478774) has the molecular formula C19H34N6O8 and a molecular weight of 474.52 g/mol. Its IUPAC name is 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 18478774
• Molecular Formula: C19H34N6O8
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.24
• IUPAC Name: 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H34N6O8/c1-10(16(29)25-13(19(32)33)4-2-3-9-20)23-18(31)12(6-8-15(27)28)24-17(30)11(21)5-7-14(22)26/h10-13H,2-9,20-21H2,1H3,(H2,22,26)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)
• InChIKey: DJXHYUOAEAUMAD-UHFFFAOYSA-N
• XLogP: -2.87
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid (CID 18478774) is 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The InChIKey is DJXHYUOAEAUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O8/c1-10(16(29)25-13(19(32)33)4-2-3-9-20)23-18(31)12(6-8-15(27)28)24-17(30)11(21)5-7-14(22)26/h10-13H,2-9,20-21H2,1H3,(H2,22,26)(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 474.52 g/mol, XLogP of -2.87, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18478774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).