methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate

C27H37N3O9 — CID 122699110

About methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate

methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate (PubChem CID 122699110) has the molecular formula C27H37N3O9 and a molecular weight of 547.61 g/mol. Its IUPAC name is methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate
• PubChem CID: 122699110
• Molecular Formula: C27H37N3O9
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.25
• IUPAC Name: methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(O)c(C(=O)OC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
• InChI: InChI=1S/C27H37N3O9/c1-5-8-9-10-18(19(6-2)30(36)16-31)25(33)28-15-29-26(34)22-12-11-21(39-22)17-13-20(32)24(27(35)37-4)23(14-17)38-7-3/h11-14,16,18-19,32,36H,5-10,15H2,1-4H3,(H,28,33)(H,29,34)/t18?,19-/m1/s1
• InChIKey: MPCDIJPEZPIFOW-MUMRKEEXSA-N
• XLogP: 3.46
• TPSA: 167.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	3.46
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 methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate?

The IUPAC name of methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate (CID 122699110) is methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate.

What is the SMILES notation for methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate?

The canonical SMILES for methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(O)c(C(=O)OC)c(OCC)c2)o1)[C@@H](CC)N(O)C=O.

What is the InChIKey of methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate?

The InChIKey is MPCDIJPEZPIFOW-MUMRKEEXSA-N. The full InChI is InChI=1S/C27H37N3O9/c1-5-8-9-10-18(19(6-2)30(36)16-31)25(33)28-15-29-26(34)22-12-11-21(39-22)17-13-20(32)24(27(35)37-4)23(14-17)38-7-3/h11-14,16,18-19,32,36H,5-10,15H2,1-4H3,(H,28,33)(H,29,34)/t18?,19-/m1/s1.

What are the key properties of methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate?

methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate has a molecular weight of 547.61 g/mol, XLogP of 3.46, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate is sourced from PubChem (CID 122699110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).