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

C20H39N5O5 — CID 18302710

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18302710) has the molecular formula C20H39N5O5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18302710
• Molecular Formula: C20H39N5O5
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.30
• IUPAC Name: 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CCCCN)C(C)C)C(=O)O
• InChI: InChI=1S/C20H39N5O5/c1-11(2)10-15(20(29)30)24-19(28)16(12(3)4)25-17(26)13(5)23-18(27)14(22)8-6-7-9-21/h11-16H,6-10,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30)
• InChIKey: XFDONHOZGWHYCJ-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	-0.30
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)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18302710) is 2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is XFDONHOZGWHYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5/c1-11(2)10-15(20(29)30)24-19(28)16(12(3)4)25-17(26)13(5)23-18(27)14(22)8-6-7-9-21/h11-16H,6-10,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)(H,29,30).

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

2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 429.56 g/mol, XLogP of -0.30, 14 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)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18302710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).