2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C26H41N5O5 — CID 18307739

About 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 18307739) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 18307739
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C26H41N5O5/c1-17(2)15-21(26(35)36)30-24(33)22-12-8-14-31(22)25(34)20(16-18-9-4-3-5-10-18)29-23(32)19(28)11-6-7-13-27/h3-5,9-10,17,19-22H,6-8,11-16,27-28H2,1-2H3,(H,29,32)(H,30,33)(H,35,36)
• InChIKey: WWLZYUFXJJLEMX-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
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-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 18307739) is 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is WWLZYUFXJJLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-17(2)15-21(26(35)36)30-24(33)22-12-8-14-31(22)25(34)20(16-18-9-4-3-5-10-18)29-23(32)19(28)11-6-7-13-27/h3-5,9-10,17,19-22H,6-8,11-16,27-28H2,1-2H3,(H,29,32)(H,30,33)(H,35,36).

What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 503.64 g/mol, XLogP of 0.78, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18307739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).