(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide

C34H38N6O4S — CID 24995153

About (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide

(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide (PubChem CID 24995153) has the molecular formula C34H38N6O4S and a molecular weight of 626.78 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
• PubChem CID: 24995153
• Molecular Formula: C34H38N6O4S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.27
• IUPAC Name: (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCc2ccncc2)NC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C34H38N6O4S/c35-32(36)29-15-11-27(12-16-29)23-38-33(41)30(17-13-26-19-21-37-22-20-26)39-34(42)31(18-14-25-7-3-1-4-8-25)40-45(43,44)24-28-9-5-2-6-10-28/h1-12,15-16,19-22,30-31,40H,13-14,17-18,23-24H2,(H3,35,36)(H,38,41)(H,39,42)/t30-,31-/m1/s1
• InChIKey: DTIJCHDNBMFLKD-FIRIVFDPSA-N
• XLogP: 3.22
• TPSA: 167.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide (CID 24995153) is (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCc2ccncc2)NC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide?

The InChIKey is DTIJCHDNBMFLKD-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H38N6O4S/c35-32(36)29-15-11-27(12-16-29)23-38-33(41)30(17-13-26-19-21-37-22-20-26)39-34(42)31(18-14-25-7-3-1-4-8-25)40-45(43,44)24-28-9-5-2-6-10-28/h1-12,15-16,19-22,30-31,40H,13-14,17-18,23-24H2,(H3,35,36)(H,38,41)(H,39,42)/t30-,31-/m1/s1.

What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide?

(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide has a molecular weight of 626.78 g/mol, XLogP of 3.22, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 24995153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).