6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid

C18H34N6O7 — CID 18745228

About 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18745228) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18745228
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O7/c1-9(22-17(29)14(21)10(2)25)15(27)23-11(6-7-13(20)26)16(28)24-12(18(30)31)5-3-4-8-19/h9-12,14,25H,3-8,19,21H2,1-2H3,(H2,20,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: DIWXBAWFJFNPLV-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-3.35
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-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid (CID 18745228) is 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid is CC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is DIWXBAWFJFNPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O7/c1-9(22-17(29)14(21)10(2)25)15(27)23-11(6-7-13(20)26)16(28)24-12(18(30)31)5-3-4-8-19/h9-12,14,25H,3-8,19,21H2,1-2H3,(H2,20,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31).

What are the key properties of 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 446.51 g/mol, XLogP of -3.35, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18745228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).