5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

C29H32N4O5 — CID 118229730

About 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide

5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (PubChem CID 118229730) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
• PubChem CID: 118229730
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
• SMILES: CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(C#N)c2)o1
• InChI: InChI=1S/C29H32N4O5/c1-2-3-5-12-25(18-33(21-34)37-19-22-9-6-4-7-10-22)28(35)31-20-32-29(36)27-15-14-26(38-27)24-13-8-11-23(16-24)17-30/h4,6-11,13-16,21,25H,2-3,5,12,18-20H2,1H3,(H,31,35)(H,32,36)/t25-/m1/s1
• InChIKey: KCBKNNSHYKPDQH-RUZDIDTESA-N
• XLogP: 4.41
• TPSA: 124.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The IUPAC name of 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide (CID 118229730) is 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2cccc(C#N)c2)o1.

What is the InChIKey of 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

The InChIKey is KCBKNNSHYKPDQH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N4O5/c1-2-3-5-12-25(18-33(21-34)37-19-22-9-6-4-7-10-22)28(35)31-20-32-29(36)27-15-14-26(38-27)24-13-8-11-23(16-24)17-30/h4,6-11,13-16,21,25H,2-3,5,12,18-20H2,1H3,(H,31,35)(H,32,36)/t25-/m1/s1.

What are the key properties of 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide?

5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyanophenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 118229730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).