4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid

C26H32N4O8 — CID 145227837

About 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid

4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid (PubChem CID 145227837) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid.

Molecular Properties

• Compound Name: 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid
• PubChem CID: 145227837
• Molecular Formula: C26H32N4O8
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.22
• IUPAC Name: 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(C(=O)O)c2)n1)C(CC)N(O)C=O
• InChI: InChI=1S/C26H32N4O8/c1-3-5-6-8-18(22(4-2)30(38)15-31)23(32)27-14-28-24(33)21-10-7-9-20(29-21)16-11-12-17(25(34)35)19(13-16)26(36)37/h7,9-13,15,18,22,38H,3-6,8,14H2,1-2H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)
• InChIKey: KPQHTDACJVJWDR-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 186.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid?

The IUPAC name of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid (CID 145227837) is 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid.

What is the SMILES notation for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid?

The canonical SMILES for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid is CCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(C(=O)O)c2)n1)C(CC)N(O)C=O.

What is the InChIKey of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid?

The InChIKey is KPQHTDACJVJWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-3-5-6-8-18(22(4-2)30(38)15-31)23(32)27-14-28-24(33)21-10-7-9-20(29-21)16-11-12-17(25(34)35)19(13-16)26(36)37/h7,9-13,15,18,22,38H,3-6,8,14H2,1-2H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37).

What are the key properties of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid?

4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid has a molecular weight of 528.56 g/mol, XLogP of 2.77, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid is sourced from PubChem (CID 145227837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).