6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C20H38N6O7 — CID 18237051

About 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18237051) has the molecular formula C20H38N6O7 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 18237051
• Molecular Formula: C20H38N6O7
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.28
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H38N6O7/c1-12(23)17(29)24-13(6-2-4-10-21)18(30)25-14(8-9-16(27)28)19(31)26-15(20(32)33)7-3-5-11-22/h12-15H,2-11,21-23H2,1H3,(H,24,29)(H,25,30)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: KFRCZRIQHOTRIM-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 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18237051) is 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

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

What are the key properties of 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic 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 6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18237051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).