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

C24H47N5O5 — CID 18306455

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18306455) has the molecular formula C24H47N5O5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18306455
• Molecular Formula: C24H47N5O5
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.36
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(N)CCCCN)C(C)CC)C(=O)O
• InChI: InChI=1S/C24H47N5O5/c1-7-15(5)19(23(32)29-20(24(33)34)16(6)8-2)28-22(31)18(13-14(3)4)27-21(30)17(26)11-9-10-12-25/h14-20H,7-13,25-26H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: VVDDBYDLJZMXSS-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	1.12
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)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 18306455) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is VVDDBYDLJZMXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N5O5/c1-7-15(5)19(23(32)29-20(24(33)34)16(6)8-2)28-22(31)18(13-14(3)4)27-21(30)17(26)11-9-10-12-25/h14-20H,7-13,25-26H2,1-6H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 485.67 g/mol, XLogP of 1.12, 17 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)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18306455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).