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

C32H33N3O7S — CID 118225964

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

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide (PubChem CID 118225964) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide
• PubChem CID: 118225964
• Molecular Formula: C32H33N3O7S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide
• SMILES: CS(=O)(=O)c1cccc(N(CNC(=O)[C@H](CCc2ccccc2)CN(C=O)OCc2ccccc2)C(=O)c2ccco2)c1
• InChI: InChI=1S/C32H33N3O7S/c1-43(39,40)29-15-8-14-28(20-29)35(32(38)30-16-9-19-41-30)23-33-31(37)27(18-17-25-10-4-2-5-11-25)21-34(24-36)42-22-26-12-6-3-7-13-26/h2-16,19-20,24,27H,17-18,21-23H2,1H3,(H,33,37)/t27-/m1/s1
• InChIKey: OCEYCXQYSUBCCR-HHHXNRCGSA-N
• XLogP: 4.24
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide (CID 118225964) is N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide is CS(=O)(=O)c1cccc(N(CNC(=O)[C@H](CCc2ccccc2)CN(C=O)OCc2ccccc2)C(=O)c2ccco2)c1.

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

The InChIKey is OCEYCXQYSUBCCR-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-43(39,40)29-15-8-14-28(20-29)35(32(38)30-16-9-19-41-30)23-33-31(37)27(18-17-25-10-4-2-5-11-25)21-34(24-36)42-22-26-12-6-3-7-13-26/h2-16,19-20,24,27H,17-18,21-23H2,1H3,(H,33,37)/t27-/m1/s1.

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

N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide has a molecular weight of 603.70 g/mol, XLogP of 4.24, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-N-(3-methylsulfonylphenyl)furan-2-carboxamide is sourced from PubChem (CID 118225964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).