2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C54H66N12O14S3 — CID 172922702

About 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 172922702) has the molecular formula C54H66N12O14S3 and a molecular weight of 1203.39 g/mol. Its IUPAC name is 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 172922702
• Molecular Formula: C54H66N12O14S3
• Molecular Weight: 1203.39 g/mol
• Exact Mass: 1202.40
• IUPAC Name: 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.CCOCCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C36H44N8O9S2.C18H22N4O5S/c1-2-52-21-22-53-20-4-16-42-54(48,49)30-10-5-26(6-11-30)27-7-12-31(13-8-27)55(50,51)43-32(35(46)47)25-40-34(45)28-9-14-33-29(23-28)24-41-44(33)19-3-15-37-36-38-17-18-39-36;1-2-27-11-5-10-19-18(23)15-8-9-17(20-12-15)22-21-13-14-6-3-4-7-16(14)28(24,25)26/h5-14,17-18,23-24,32,42-43H,2-4,15-16,19-22,25H2,1H3,(H,40,45)(H,46,47)(H2,37,38,39);3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,19,23)(H,20,22)(H,24,25,26)/b;21-13+
• InChIKey: ROBLOPFONPOGPL-FIXBCVJISA-N
• XLogP: 4.74
• TPSA: 365.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.39
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 172922702) is 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.CCOCCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is ROBLOPFONPOGPL-FIXBCVJISA-N. The full InChI is InChI=1S/C36H44N8O9S2.C18H22N4O5S/c1-2-52-21-22-53-20-4-16-42-54(48,49)30-10-5-26(6-11-30)27-7-12-31(13-8-27)55(50,51)43-32(35(46)47)25-40-34(45)28-9-14-33-29(23-28)24-41-44(33)19-3-15-37-36-38-17-18-39-36;1-2-27-11-5-10-19-18(23)15-8-9-17(20-12-15)22-21-13-14-6-3-4-7-16(14)28(24,25)26/h5-14,17-18,23-24,32,42-43H,2-4,15-16,19-22,25H2,1H3,(H,40,45)(H,46,47)(H2,37,38,39);3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,19,23)(H,20,22)(H,24,25,26)/b;21-13+.

What are the key properties of 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 1203.39 g/mol, XLogP of 4.74, 33 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-(2-ethoxyethoxy)propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 172922702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).