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

C24H39N5O6 — CID 19950206

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

6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 19950206) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 19950206
• Molecular Formula: C24H39N5O6
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C24H39N5O6/c1-4-14(2)20(23(33)28-19(24(34)35)7-5-6-12-25)29-21(31)15(3)27-22(32)18(26)13-16-8-10-17(30)11-9-16/h8-11,14-15,18-20,30H,4-7,12-13,25-26H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)(H,34,35)
• InChIKey: HREJNHYOLRHYKK-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid (CID 19950206) is 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is HREJNHYOLRHYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-4-14(2)20(23(33)28-19(24(34)35)7-5-6-12-25)29-21(31)15(3)27-22(32)18(26)13-16-8-10-17(30)11-9-16/h8-11,14-15,18-20,30H,4-7,12-13,25-26H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)(H,34,35).

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

6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 493.61 g/mol, XLogP of -0.00, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 19950206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).