2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid

C20H38N6O7 — CID 18302548

About 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid (PubChem CID 18302548) has the molecular formula C20H38N6O7 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
• PubChem CID: 18302548
• Molecular Formula: C20H38N6O7
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.28
• IUPAC Name: 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H38N6O7/c1-12(24-18(30)13(23)6-2-4-10-21)17(29)25-14(7-3-5-11-22)19(31)26-15(20(32)33)8-9-16(27)28/h12-15H,2-11,21-23H2,1H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: APGBITREKQVODZ-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	-2.00
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 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid (CID 18302548) is 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid is CC(NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid?

The InChIKey is APGBITREKQVODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O7/c1-12(24-18(30)13(23)6-2-4-10-21)17(29)25-14(7-3-5-11-22)19(31)26-15(20(32)33)8-9-16(27)28/h12-15H,2-11,21-23H2,1H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33).

What are the key properties of 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid?

2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid has a molecular weight of 474.56 g/mol, XLogP of -2.00, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).