2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C23H37N5O5 — CID 18305342

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18305342) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18305342
• Molecular Formula: C23H37N5O5
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.28
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C23H37N5O5/c1-3-15(2)20(23(32)33)28-22(31)18(13-16-9-5-4-6-10-16)27-19(29)14-26-21(30)17(25)11-7-8-12-24/h4-6,9-10,15,17-18,20H,3,7-8,11-14,24-25H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
• InChIKey: ZKZWKVVOGNKHSG-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-0.10
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)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 18305342) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(N)CCCCN)C(=O)O.

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

The InChIKey is ZKZWKVVOGNKHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-3-15(2)20(23(32)33)28-22(31)18(13-16-9-5-4-6-10-16)27-19(29)14-26-21(30)17(25)11-7-8-12-24/h4-6,9-10,15,17-18,20H,3,7-8,11-14,24-25H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)(H,32,33).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 463.58 g/mol, XLogP of -0.10, 15 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)acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18305342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).