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

C78H113N13O40S8 — CID 158477523

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

3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 158477523) has the molecular formula C78H113N13O40S8 and a molecular weight of 2129.35 g/mol. Its IUPAC name is 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 158477523
• Molecular Formula: C78H113N13O40S8
• Molecular Weight: 2129.35 g/mol
• Exact Mass: 2127.50
• IUPAC Name: 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CCCCNC(=O)c1cc(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCC)c(OCCCS(=O)(=O)O)c3)nn2)c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c1
• InChI: InChI=1S/C78H113N13O40S8/c1-3-5-18-79-75(92)59-48-69(129-53-60-50-89(86-83-60)22-7-19-80-76(93)56-42-63(120-26-10-34-132(96,97)98)71(126-25-6-4-2)64(43-56)121-27-11-35-133(99,100)101)74(131-55-62-52-91(88-85-62)24-9-21-82-78(95)58-46-67(124-30-14-38-136(108,109)110)73(128-33-17-41-139(117,118)119)68(47-58)125-31-15-39-137(111,112)113)70(49-59)130-54-61-51-90(87-84-61)23-8-20-81-77(94)57-44-65(122-28-12-36-134(102,103)104)72(127-32-16-40-138(114,115)116)66(45-57)123-29-13-37-135(105,106)107/h42-52H,3-41,53-55H2,1-2H3,(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)
• InChIKey: JMAZQHYBVIUCKN-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 754.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 72
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2129.35
LogP ≤ 5	3.62
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-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 158477523) is 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCCNC(=O)c1cc(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCC)c(OCCCS(=O)(=O)O)c3)nn2)c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c1.

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

The InChIKey is JMAZQHYBVIUCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H113N13O40S8/c1-3-5-18-79-75(92)59-48-69(129-53-60-50-89(86-83-60)22-7-19-80-76(93)56-42-63(120-26-10-34-132(96,97)98)71(126-25-6-4-2)64(43-56)121-27-11-35-133(99,100)101)74(131-55-62-52-91(88-85-62)24-9-21-82-78(95)58-46-67(124-30-14-38-136(108,109)110)73(128-33-17-41-139(117,118)119)68(47-58)125-31-15-39-137(111,112)113)70(49-59)130-54-61-51-90(87-84-61)23-8-20-81-77(94)57-44-65(122-28-12-36-134(102,103)104)72(127-32-16-40-138(114,115)116)66(45-57)123-29-13-37-135(105,106)107/h42-52H,3-41,53-55H2,1-2H3,(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119).

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

3-[2-butoxy-5-[3-[4-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 2129.35 g/mol, XLogP of 3.62, 72 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-[[5-(butylcarbamoyl)-2,3-bis[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 158477523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).