2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C20H40N6O5 — CID 18306807

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18306807) has the molecular formula C20H40N6O5 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 18306807
• Molecular Formula: C20H40N6O5
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.31
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C20H40N6O5/c1-13(2)11-16(20(30)31)25-17(27)12-24-19(29)15(8-4-6-10-22)26-18(28)14(23)7-3-5-9-21/h13-16H,3-12,21-23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
• InChIKey: YCINENPXDAHZLF-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18306807) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is YCINENPXDAHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O5/c1-13(2)11-16(20(30)31)25-17(27)12-24-19(29)15(8-4-6-10-22)26-18(28)14(23)7-3-5-9-21/h13-16H,3-12,21-23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31).

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 444.58 g/mol, XLogP of -1.21, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18306807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).