2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C22H42N6O6 — CID 18304906

About 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18304906) has the molecular formula C22H42N6O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18304906
• Molecular Formula: C22H42N6O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.32
• IUPAC Name: 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H42N6O6/c1-12(2)11-16(21(32)28-18(13(3)4)22(33)34)27-20(31)15(8-9-17(25)29)26-19(30)14(24)7-5-6-10-23/h12-16,18H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34)
• InChIKey: ZXSSBRJUTHSUFS-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	-1.05
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-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18304906) is 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is ZXSSBRJUTHSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6/c1-12(2)11-16(21(32)28-18(13(3)4)22(33)34)27-20(31)15(8-9-17(25)29)26-19(30)14(24)7-5-6-10-23/h12-16,18H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34).

What are the key properties of 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 486.61 g/mol, XLogP of -1.05, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18304906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).