4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid

C17H32N6O7 — CID 18749492

About 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18749492) has the molecular formula C17H32N6O7 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 18749492
• Molecular Formula: C17H32N6O7
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.23
• IUPAC Name: 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H32N6O7/c1-8(14(26)23-11(17(29)30)7-12(19)25)21-15(27)10(5-3-4-6-18)22-16(28)13(20)9(2)24/h8-11,13,24H,3-7,18,20H2,1-2H3,(H2,19,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30)
• InChIKey: JYZWYVCMJXUHLE-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	-3.74
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 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18749492) is 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid is CC(NC(=O)C(CCCCN)NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is JYZWYVCMJXUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O7/c1-8(14(26)23-11(17(29)30)7-12(19)25)21-15(27)10(5-3-4-6-18)22-16(28)13(20)9(2)24/h8-11,13,24H,3-7,18,20H2,1-2H3,(H2,19,25)(H,21,27)(H,22,28)(H,23,26)(H,29,30).

What are the key properties of 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid?

4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 432.48 g/mol, XLogP of -3.74, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18749492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).