ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

C28H39N3O9 — CID 122699098

About ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (PubChem CID 122699098) has the molecular formula C28H39N3O9 and a molecular weight of 561.63 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
• PubChem CID: 122699098
• Molecular Formula: C28H39N3O9
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.27
• IUPAC Name: ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OCC)c2O)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C28H39N3O9/c1-5-9-10-11-19(22(6-2)31(37)17-32)26(34)29-16-30-27(35)24-13-12-23(40-24)20-14-18(38-7-3)15-21(25(20)33)28(36)39-8-4/h12-15,17,19,22,33,37H,5-11,16H2,1-4H3,(H,29,34)(H,30,35)/t19?,22-/m1/s1
• InChIKey: PFQRHLNGSVJYEE-AVKWCDSFSA-N
• XLogP: 3.85
• TPSA: 167.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?

The IUPAC name of ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (CID 122699098) is ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.

What is the SMILES notation for ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?

The canonical SMILES for ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)OCC)c2O)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?

The InChIKey is PFQRHLNGSVJYEE-AVKWCDSFSA-N. The full InChI is InChI=1S/C28H39N3O9/c1-5-9-10-11-19(22(6-2)31(37)17-32)26(34)29-16-30-27(35)24-13-12-23(40-24)20-14-18(38-7-3)15-21(25(20)33)28(36)39-8-4/h12-15,17,19,22,33,37H,5-11,16H2,1-4H3,(H,29,34)(H,30,35)/t19?,22-/m1/s1.

What are the key properties of ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?

ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate has a molecular weight of 561.63 g/mol, XLogP of 3.85, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 122699098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).