N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide

C28H34N4O6 — CID 118230838

About N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide (PubChem CID 118230838) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
• PubChem CID: 118230838
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
• SMILES: CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)n2)o1
• InChI: InChI=1S/C28H34N4O6/c1-3-4-6-12-22(17-32(20-33)37-18-21-10-7-5-8-11-21)27(34)29-19-30-28(35)25-16-15-24(38-25)23-13-9-14-26(31-23)36-2/h5,7-11,13-16,20,22H,3-4,6,12,17-19H2,1-2H3,(H,29,34)(H,30,35)/t22-/m1/s1
• InChIKey: XHAPGSZYQCFYQX-JOCHJYFZSA-N
• XLogP: 3.94
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide?

The IUPAC name of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide (CID 118230838) is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide.

What is the SMILES notation for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide?

The canonical SMILES for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)n2)o1.

What is the InChIKey of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide?

The InChIKey is XHAPGSZYQCFYQX-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-3-4-6-12-22(17-32(20-33)37-18-21-10-7-5-8-11-21)27(34)29-19-30-28(35)25-16-15-24(38-25)23-13-9-14-26(31-23)36-2/h5,7-11,13-16,20,22H,3-4,6,12,17-19H2,1-2H3,(H,29,34)(H,30,35)/t22-/m1/s1.

What are the key properties of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide?

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 3.94, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide is sourced from PubChem (CID 118230838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).