6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid

C24H39N5O5 — CID 22702721

About 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 22702721) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 22702721
• Molecular Formula: C24H39N5O5
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.30
• IUPAC Name: 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C24H39N5O5/c1-15(2)13-18(26)22(31)27-16(3)21(30)29-20(14-17-9-5-4-6-10-17)23(32)28-19(24(33)34)11-7-8-12-25/h4-6,9-10,15-16,18-20H,7-8,11-14,25-26H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34)
• InChIKey: IZZBDXCOMNJTIC-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	0.29
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 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid (CID 22702721) is 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is IZZBDXCOMNJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-15(2)13-18(26)22(31)27-16(3)21(30)29-20(14-17-9-5-4-6-10-17)23(32)28-19(24(33)34)11-7-8-12-25/h4-6,9-10,15-16,18-20H,7-8,11-14,25-26H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34).

What are the key properties of 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 477.61 g/mol, XLogP of 0.29, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22702721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).