N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide

C29H36N4O7S — CID 122699079

About N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide

N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide (PubChem CID 122699079) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
• PubChem CID: 122699079
• Molecular Formula: C29H36N4O7S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
• SMILES: CCCCCC(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC)c2)o1
• InChI: InChI=1S/C29H36N4O7S/c1-3-4-6-12-24(18-33(21-34)39-19-22-10-7-5-8-11-22)28(35)31-20-32-29(36)27-16-15-26(40-27)23-13-9-14-25(17-23)41(37,38)30-2/h5,7-11,13-17,21,24,30H,3-4,6,12,18-20H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: YXYKXPIGQLQSPU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 147.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.44
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 N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide?

The IUPAC name of N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide (CID 122699079) is N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide?

The canonical SMILES for N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide is CCCCCC(CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(S(=O)(=O)NC)c2)o1.

What is the InChIKey of N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide?

The InChIKey is YXYKXPIGQLQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-3-4-6-12-24(18-33(21-34)39-19-22-10-7-5-8-11-22)28(35)31-20-32-29(36)27-16-15-26(40-27)23-13-9-14-25(17-23)41(37,38)30-2/h5,7-11,13-17,21,24,30H,3-4,6,12,18-20H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide?

N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide has a molecular weight of 584.70 g/mol, XLogP of 3.44, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 122699079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).