(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide

C26H31N6O5S+ — CID 58834149

About (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide

(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide (PubChem CID 58834149) has the molecular formula C26H31N6O5S+ and a molecular weight of 539.64 g/mol. Its IUPAC name is (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
• PubChem CID: 58834149
• Molecular Formula: C26H31N6O5S+
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2cc[n+](O)cc2)cc1
• InChI: InChI=1S/C26H30N6O5S/c27-25(28)22-9-6-20(7-10-22)16-29-24(33)17-30-26(34)23(11-8-19-4-2-1-3-5-19)31-38(36,37)18-21-12-14-32(35)15-13-21/h1-7,9-10,12-15,23,31H,8,11,16-18H2,(H5-,27,28,29,30,33,34,35)/p+1/t23-/m1/s1
• InChIKey: OLAFOGVKPJSESC-HSZRJFAPSA-O
• XLogP: 0.35
• TPSA: 178.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide?

The IUPAC name of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide (CID 58834149) is (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide.

What is the SMILES notation for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide?

The canonical SMILES for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2cc[n+](O)cc2)cc1.

What is the InChIKey of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide?

The InChIKey is OLAFOGVKPJSESC-HSZRJFAPSA-O. The full InChI is InChI=1S/C26H30N6O5S/c27-25(28)22-9-6-20(7-10-22)16-29-24(33)17-30-26(34)23(11-8-19-4-2-1-3-5-19)31-38(36,37)18-21-12-14-32(35)15-13-21/h1-7,9-10,12-15,23,31H,8,11,16-18H2,(H5-,27,28,29,30,33,34,35)/p+1/t23-/m1/s1.

What are the key properties of (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide?

(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide has a molecular weight of 539.64 g/mol, XLogP of 0.35, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide is sourced from PubChem (CID 58834149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).