2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C23H45N5O5 — CID 18306257

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18306257) has the molecular formula C23H45N5O5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18306257
• Molecular Formula: C23H45N5O5
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.34
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C23H45N5O5/c1-7-15(6)19(28-20(29)16(25)10-8-9-11-24)22(31)27-18(14(4)5)21(30)26-17(23(32)33)12-13(2)3/h13-19H,7-12,24-25H2,1-6H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)
• InChIKey: JVGRCRSEVOKIMO-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18306257) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is JVGRCRSEVOKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O5/c1-7-15(6)19(28-20(29)16(25)10-8-9-11-24)22(31)27-18(14(4)5)21(30)26-17(23(32)33)12-13(2)3/h13-19H,7-12,24-25H2,1-6H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 471.64 g/mol, XLogP of 0.73, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18306257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).