5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

C23H36N6O7 — CID 19950241

About 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 19950241) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19950241
• Molecular Formula: C23H36N6O7
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.26
• IUPAC Name: 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H36N6O7/c1-13(27-21(33)16(25)12-14-5-7-15(30)8-6-14)20(32)28-17(4-2-3-11-24)22(34)29-18(23(35)36)9-10-19(26)31/h5-8,13,16-18,30H,2-4,9-12,24-25H2,1H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,34)(H,35,36)
• InChIKey: MHWMIWCOFJGXIZ-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid (CID 19950241) is 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is MHWMIWCOFJGXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O7/c1-13(27-21(33)16(25)12-14-5-7-15(30)8-6-14)20(32)28-17(4-2-3-11-24)22(34)29-18(23(35)36)9-10-19(26)31/h5-8,13,16-18,30H,2-4,9-12,24-25H2,1H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,34)(H,35,36).

What are the key properties of 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 508.58 g/mol, XLogP of -1.78, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).