(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid

C28H31N5O6S — CID 10257341

About (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid

(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid (PubChem CID 10257341) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
• PubChem CID: 10257341
• Molecular Formula: C28H31N5O6S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)O)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C28H31N5O6S/c29-25(30)20-10-8-18(9-11-20)16-23(27(35)33-14-4-1-5-15-33)31-26(34)24(28(36)37)32-40(38,39)22-13-12-19-6-2-3-7-21(19)17-22/h2-3,6-13,17,23-24,32H,1,4-5,14-16H2,(H3,29,30)(H,31,34)(H,36,37)/t23?,24-/m1/s1
• InChIKey: HSGSPZMQYBTNTB-XMMISQBUSA-N
• XLogP: 1.60
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?

The IUPAC name of (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid (CID 10257341) is (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid.

What is the SMILES notation for (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?

The canonical SMILES for (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid is [H]/N=C(\N)c1ccc(CC(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)O)C(=O)N2CCCCC2)cc1.

What is the InChIKey of (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?

The InChIKey is HSGSPZMQYBTNTB-XMMISQBUSA-N. The full InChI is InChI=1S/C28H31N5O6S/c29-25(30)20-10-8-18(9-11-20)16-23(27(35)33-14-4-1-5-15-33)31-26(34)24(28(36)37)32-40(38,39)22-13-12-19-6-2-3-7-21(19)17-22/h2-3,6-13,17,23-24,32H,1,4-5,14-16H2,(H3,29,30)(H,31,34)(H,36,37)/t23?,24-/m1/s1.

What are the key properties of (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid?

(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid has a molecular weight of 565.65 g/mol, XLogP of 1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid is sourced from PubChem (CID 10257341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).