N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide

C25H27N3O7S — CID 118230872

About N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide (PubChem CID 118230872) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide
• PubChem CID: 118230872
• Molecular Formula: C25H27N3O7S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)CN(O)C=O)o2)c1
• InChI: InChI=1S/C25H27N3O7S/c1-36(33,34)21-9-5-8-19(14-21)22-12-13-23(35-22)25(31)27-16-26-24(30)20(15-28(32)17-29)11-10-18-6-3-2-4-7-18/h2-9,12-14,17,20,32H,10-11,15-16H2,1H3,(H,26,30)(H,27,31)/t20-/m1/s1
• InChIKey: VEIAHKCIWAUAPR-HXUWFJFHSA-N
• XLogP: 2.25
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide (CID 118230872) is N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide?

The canonical SMILES for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)CN(O)C=O)o2)c1.

What is the InChIKey of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide?

The InChIKey is VEIAHKCIWAUAPR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-36(33,34)21-9-5-8-19(14-21)22-12-13-23(35-22)25(31)27-16-26-24(30)20(15-28(32)17-29)11-10-18-6-3-2-4-7-18/h2-9,12-14,17,20,32H,10-11,15-16H2,1H3,(H,26,30)(H,27,31)/t20-/m1/s1.

What are the key properties of N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide?

N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-2-[[formyl(hydroxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-(3-methylsulfonylphenyl)furan-2-carboxamide is sourced from PubChem (CID 118230872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).