2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid

C26H38N6O8S — CID 70050268

About 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 70050268) has the molecular formula C26H38N6O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 70050268
• Molecular Formula: C26H38N6O8S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.25
• IUPAC Name: 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
• SMILES: [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NS(=O)(=O)c2ccccc2C(=O)O)C(=O)N(CCC(=O)OCC)C2CC2)C1
• InChI: InChI=1S/C26H38N6O8S/c1-3-40-23(34)12-14-32(17-10-11-17)24(35)20(29-41(38,39)21-9-5-4-8-19(21)25(36)37)15-22(33)30(2)18-7-6-13-31(16-18)26(27)28/h4-5,8-9,17-18,20,29H,3,6-7,10-16H2,1-2H3,(H3,27,28)(H,36,37)/t18-,20-/m0/s1
• InChIKey: RMQYYVQNDOSCHV-ICSRJNTNSA-N
• XLogP: 0.18
• TPSA: 203.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid (CID 70050268) is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NS(=O)(=O)c2ccccc2C(=O)O)C(=O)N(CCC(=O)OCC)C2CC2)C1.

What is the InChIKey of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid?

The InChIKey is RMQYYVQNDOSCHV-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H38N6O8S/c1-3-40-23(34)12-14-32(17-10-11-17)24(35)20(29-41(38,39)21-9-5-4-8-19(21)25(36)37)15-22(33)30(2)18-7-6-13-31(16-18)26(27)28/h4-5,8-9,17-18,20,29H,3,6-7,10-16H2,1-2H3,(H3,27,28)(H,36,37)/t18-,20-/m0/s1.

What are the key properties of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid?

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 594.69 g/mol, XLogP of 0.18, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 70050268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).