3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C86H129N13O40S8 — CID 129149517

About 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 129149517) has the molecular formula C86H129N13O40S8 and a molecular weight of 2241.57 g/mol. Its IUPAC name is 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 129149517
• Molecular Formula: C86H129N13O40S8
• Molecular Weight: 2241.57 g/mol
• Exact Mass: 2239.62
• IUPAC Name: 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CCCCOc1c(OCCCS(=O)(=O)O)cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)NCCC)cc(OCCCCc4cn(CCCNC(=O)c5cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c3OCCCCc3cn(CCCNC(=O)c4cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c4)nn3)nn2)cc1OCCCS(=O)(=O)O
• InChI: InChI=1S/C86H129N13O40S8/c1-3-5-33-136-79-73(130-37-15-45-140(104,105)106)55-65(56-74(79)131-38-16-46-141(107,108)109)84(101)88-27-12-30-97-61-68(91-94-97)23-6-9-34-128-71-53-64(83(100)87-26-4-2)54-72(129-35-10-7-24-69-62-98(95-92-69)31-13-28-89-85(102)66-57-75(132-39-17-47-142(110,111)112)81(138-43-21-51-146(122,123)124)76(58-66)133-40-18-48-143(113,114)115)80(71)137-36-11-8-25-70-63-99(96-93-70)32-14-29-90-86(103)67-59-77(134-41-19-49-144(116,117)118)82(139-44-22-52-147(125,126)127)78(60-67)135-42-20-50-145(119,120)121/h53-63H,3-52H2,1-2H3,(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)
• InChIKey: JODVXQOVEJQACM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 754.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 80
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 129149517) is 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCCOc1c(OCCCS(=O)(=O)O)cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)NCCC)cc(OCCCCc4cn(CCCNC(=O)c5cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c3OCCCCc3cn(CCCNC(=O)c4cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c4)nn3)nn2)cc1OCCCS(=O)(=O)O.

What is the InChIKey of 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The InChIKey is JODVXQOVEJQACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H129N13O40S8/c1-3-5-33-136-79-73(130-37-15-45-140(104,105)106)55-65(56-74(79)131-38-16-46-141(107,108)109)84(101)88-27-12-30-97-61-68(91-94-97)23-6-9-34-128-71-53-64(83(100)87-26-4-2)54-72(129-35-10-7-24-69-62-98(95-92-69)31-13-28-89-85(102)66-57-75(132-39-17-47-142(110,111)112)81(138-43-21-51-146(122,123)124)76(58-66)133-40-18-48-143(113,114)115)80(71)137-36-11-8-25-70-63-99(96-93-70)32-14-29-90-86(103)67-59-77(134-41-19-49-144(116,117)118)82(139-44-22-52-147(125,126)127)78(60-67)135-42-20-50-145(119,120)121/h53-63H,3-52H2,1-2H3,(H,87,100)(H,88,101)(H,89,102)(H,90,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127).

What are the key properties of 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 2241.57 g/mol, XLogP of 5.70, 80 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butoxy-5-[3-[4-[4-[5-(propylcarbamoyl)-2,3-bis[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 129149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).