2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid

C29H33N5O6S — CID 58834153

About 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid

2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid (PubChem CID 58834153) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• PubChem CID: 58834153
• Molecular Formula: C29H33N5O6S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C29H33N5O6S/c30-28(31)24-13-10-22(11-14-24)17-32-26(35)18-33-29(38)25(15-12-20-4-2-1-3-5-20)34-41(39,40)19-23-8-6-21(7-9-23)16-27(36)37/h1-11,13-14,25,34H,12,15-19H2,(H3,30,31)(H,32,35)(H,33,38)(H,36,37)/t25-/m1/s1
• InChIKey: NHJACAWOXPKYEO-RUZDIDTESA-N
• XLogP: 1.45
• TPSA: 191.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	1.45
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid (CID 58834153) is 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2ccccc2)NS(=O)(=O)Cc2ccc(CC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

The InChIKey is NHJACAWOXPKYEO-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N5O6S/c30-28(31)24-13-10-22(11-14-24)17-32-26(35)18-33-29(38)25(15-12-20-4-2-1-3-5-20)34-41(39,40)19-23-8-6-21(7-9-23)16-27(36)37/h1-11,13-14,25,34H,12,15-19H2,(H3,30,31)(H,32,35)(H,33,38)(H,36,37)/t25-/m1/s1.

What are the key properties of 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid?

2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid has a molecular weight of 579.68 g/mol, XLogP of 1.45, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid is sourced from PubChem (CID 58834153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).