2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H36N6O7 — CID 18302463

About 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18302463) has the molecular formula C23H36N6O7 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18302463
• Molecular Formula: C23H36N6O7
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H36N6O7/c1-13(27-21(33)16(25)4-2-3-11-24)20(32)28-17(9-10-19(26)31)22(34)29-18(23(35)36)12-14-5-7-15(30)8-6-14/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: RDOKMHOAYJDISS-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 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18302463) is 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

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

What is the InChIKey of 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is RDOKMHOAYJDISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O7/c1-13(27-21(33)16(25)4-2-3-11-24)20(32)28-17(9-10-19(26)31)22(34)29-18(23(35)36)12-14-5-7-15(30)8-6-14/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 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18302463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).