5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide

C32H41N3O7 — CID 122699085

About 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide

5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide (PubChem CID 122699085) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
• PubChem CID: 122699085
• Molecular Formula: C32H41N3O7
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.29
• IUPAC Name: 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C32H41N3O7/c1-4-7-9-14-27(28(5-2)35(22-36)41-20-23-12-10-8-11-13-23)31(38)33-21-34-32(39)30-16-15-29(42-30)24-17-25(37)19-26(18-24)40-6-3/h8,10-13,15-19,22,27-28,37H,4-7,9,14,20-21H2,1-3H3,(H,33,38)(H,34,39)/t27?,28-/m1/s1
• InChIKey: VBHBLIKFZJHNOE-PLYLYKGUSA-N
• XLogP: 5.42
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?

The IUPAC name of 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide (CID 122699085) is 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(O)cc(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

What is the InChIKey of 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?

The InChIKey is VBHBLIKFZJHNOE-PLYLYKGUSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-4-7-9-14-27(28(5-2)35(22-36)41-20-23-12-10-8-11-13-23)31(38)33-21-34-32(39)30-16-15-29(42-30)24-17-25(37)19-26(18-24)40-6-3/h8,10-13,15-19,22,27-28,37H,4-7,9,14,20-21H2,1-3H3,(H,33,38)(H,34,39)/t27?,28-/m1/s1.

What are the key properties of 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide?

5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 5.42, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide is sourced from PubChem (CID 122699085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).