5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

C27H38N4O7 — CID 159180945

About 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (PubChem CID 159180945) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
• PubChem CID: 159180945
• Molecular Formula: C27H38N4O7
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
• SMILES: CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)CCCN)c2)o1
• InChI: InChI=1S/C27H38N4O7/c1-3-5-6-8-19(16-31(36)18-32)26(34)29-17-30-27(35)25-11-10-24(38-25)21-13-20(23(33)9-7-12-28)14-22(15-21)37-4-2/h10-11,13-15,18-19,36H,3-9,12,16-17,28H2,1-2H3,(H,29,34)(H,30,35)/t19-/m1/s1
• InChIKey: KMWOQHJOMRXOGQ-LJQANCHMSA-N
• XLogP: 3.11
• TPSA: 164.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The IUPAC name of 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (CID 159180945) is 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The canonical SMILES for 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)CCCN)c2)o1.

What is the InChIKey of 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The InChIKey is KMWOQHJOMRXOGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-3-5-6-8-19(16-31(36)18-32)26(34)29-17-30-27(35)25-11-10-24(38-25)21-13-20(23(33)9-7-12-28)14-22(15-21)37-4-2/h10-11,13-15,18-19,36H,3-9,12,16-17,28H2,1-2H3,(H,29,34)(H,30,35)/t19-/m1/s1.

What are the key properties of 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 3.11, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-aminobutanoyl)-5-ethoxyphenyl]-N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 159180945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).