2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C23H46N6O5 — CID 18306875

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18306875) has the molecular formula C23H46N6O5 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18306875
• Molecular Formula: C23H46N6O5
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.35
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C23H46N6O5/c1-14(2)13-18(22(32)29-19(15(3)4)23(33)34)28-21(31)17(10-6-8-12-25)27-20(30)16(26)9-5-7-11-24/h14-19H,5-13,24-26H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: OHGJCTGTWRIPOJ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	-0.19
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]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18306875) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is OHGJCTGTWRIPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O5/c1-14(2)13-18(22(32)29-19(15(3)4)23(33)34)28-21(31)17(10-6-8-12-25)27-20(30)16(26)9-5-7-11-24/h14-19H,5-13,24-26H2,1-4H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 486.66 g/mol, XLogP of -0.19, 18 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]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18306875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).