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

C88H132N12O37S7 — CID 162096789

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

3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 162096789) has the molecular formula C88H132N12O37S7 and a molecular weight of 2174.54 g/mol. Its IUPAC name is 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 162096789
• Molecular Formula: C88H132N12O37S7
• Molecular Weight: 2174.54 g/mol
• Exact Mass: 2172.69
• IUPAC Name: 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CCCCOc1cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)CCCC)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(OCCCC)c(OCCCS(=O)(=O)O)c4)nn3)nn2)cc(OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
• InChI: InChI=1S/C88H132N12O37S7/c1-4-7-29-73(101)66-55-74(127-38-13-10-26-70-63-98(95-92-70)33-16-30-89-86(102)67-57-76(126-36-8-5-2)84(136-46-24-53-143(120,121)122)79(60-67)131-43-21-50-140(111,112)113)82(135-40-15-12-28-72-65-100(97-94-72)35-18-31-90-87(103)68-58-77(129-41-19-48-138(105,106)107)83(134-37-9-6-3)78(59-68)130-42-20-49-139(108,109)110)75(56-66)128-39-14-11-27-71-64-99(96-93-71)34-17-32-91-88(104)69-61-80(132-44-22-51-141(114,115)116)85(137-47-25-54-144(123,124)125)81(62-69)133-45-23-52-142(117,118)119/h55-65H,4-54H2,1-3H3,(H,89,102)(H,90,103)(H,91,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)
• InChIKey: ZEIVLXRSFRVQEX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 687.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 80
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.54
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

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

The IUPAC name of 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 162096789) is 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCCOc1cc(C(=O)NCCCn2cc(CCCCOc3cc(C(=O)CCCC)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(OCCCC)c(OCCCS(=O)(=O)O)c4)nn3)nn2)cc(OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O.

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

The InChIKey is ZEIVLXRSFRVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H132N12O37S7/c1-4-7-29-73(101)66-55-74(127-38-13-10-26-70-63-98(95-92-70)33-16-30-89-86(102)67-57-76(126-36-8-5-2)84(136-46-24-53-143(120,121)122)79(60-67)131-43-21-50-140(111,112)113)82(135-40-15-12-28-72-65-100(97-94-72)35-18-31-90-87(103)68-58-77(129-41-19-48-138(105,106)107)83(134-37-9-6-3)78(59-68)130-42-20-49-139(108,109)110)75(56-66)128-39-14-11-27-71-64-99(96-93-71)34-17-32-91-88(104)69-61-80(132-44-22-51-141(114,115)116)85(137-47-25-54-144(123,124)125)81(62-69)133-45-23-52-142(117,118)119/h55-65H,4-54H2,1-3H3,(H,89,102)(H,90,103)(H,91,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125).

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

3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 2174.54 g/mol, XLogP of 8.45, 80 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 162096789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).