(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide

C34H46N7O5S+ — CID 91663788

About (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide (PubChem CID 91663788) has the molecular formula C34H46N7O5S+ and a molecular weight of 664.85 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide
• PubChem CID: 91663788
• Molecular Formula: C34H46N7O5S+
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.33
• IUPAC Name: (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+](O)cc2)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C34H45N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40H,4,7-8,11,14-16,19-20,23-24H2,(H5-,35,36,38,39,42,43,44)/p+1/t30-,31+/m0/s1
• InChIKey: UQSLWCAQEOGRNZ-IOWSJCHKSA-O
• XLogP: 1.89
• TPSA: 190.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide?

The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide (CID 91663788) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide.

What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide?

The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2cc[n+](O)cc2)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide?

The InChIKey is UQSLWCAQEOGRNZ-IOWSJCHKSA-O. The full InChI is InChI=1S/C34H45N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40H,4,7-8,11,14-16,19-20,23-24H2,(H5-,35,36,38,39,42,43,44)/p+1/t30-,31+/m0/s1.

What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide?

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide has a molecular weight of 664.85 g/mol, XLogP of 1.89, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide is sourced from PubChem (CID 91663788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).