3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C116H183N21O49S6 — CID 139569594

About 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 139569594) has the molecular formula C116H183N21O49S6 and a molecular weight of 2848.24 g/mol. Its IUPAC name is 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 139569594
• Molecular Formula: C116H183N21O49S6
• Molecular Weight: 2848.24 g/mol
• Exact Mass: 2846.08
• IUPAC Name: 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: CCCNC(=O)CCCCCNC(=O)c1cc(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(CCCNC(=O)c2cc(CCc3cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn3)c(CCCNC(=O)CCCN=[N+]=[N-])c(OCc3cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn3)c2)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/C116H183N21O49S6/c1-2-23-118-109(140)19-4-3-5-24-120-114(143)93-78-103(185-89-97-85-134(131-126-97)30-9-27-122-115(144)94-80-105(178-36-11-70-187(146,147)148)111(182-40-15-74-191(158,159)160)106(81-94)179-37-12-71-188(149,150)151)101(104(79-93)186-90-98-86-135(132-127-98)31-10-28-123-116(145)95-82-107(180-38-13-72-189(152,153)154)112(183-41-16-75-192(161,162)163)108(83-95)181-39-14-73-190(155,156)157)18-7-26-121-113(142)92-76-91(21-22-96-84-136(130-125-96)32-42-164-46-50-168-54-58-172-62-66-176-68-64-174-60-56-170-52-48-166-44-34-138)100(17-6-25-119-110(141)20-8-29-124-129-117)102(77-92)184-88-99-87-137(133-128-99)33-43-165-47-51-169-55-59-173-63-67-177-69-65-175-61-57-171-53-49-167-45-35-139/h76-87,138-139H,2-75,88-90H2,1H3,(H,118,140)(H,119,141)(H,120,143)(H,121,142)(H,122,144)(H,123,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)
• InChIKey: DSSNVFOJLOYWMT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 925.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 56
• Rotatable Bonds: 120
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2848.24
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 139569594) is 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is CCCNC(=O)CCCCCNC(=O)c1cc(OCc2cn(CCCNC(=O)c3cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)c(CCCNC(=O)c2cc(CCc3cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn3)c(CCCNC(=O)CCCN=[N+]=[N-])c(OCc3cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn3)c2)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-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The InChIKey is DSSNVFOJLOYWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H183N21O49S6/c1-2-23-118-109(140)19-4-3-5-24-120-114(143)93-78-103(185-89-97-85-134(131-126-97)30-9-27-122-115(144)94-80-105(178-36-11-70-187(146,147)148)111(182-40-15-74-191(158,159)160)106(81-94)179-37-12-71-188(149,150)151)101(104(79-93)186-90-98-86-135(132-127-98)31-10-28-123-116(145)95-82-107(180-38-13-72-189(152,153)154)112(183-41-16-75-192(161,162)163)108(83-95)181-39-14-73-190(155,156)157)18-7-26-121-113(142)92-76-91(21-22-96-84-136(130-125-96)32-42-164-46-50-168-54-58-172-62-66-176-68-64-174-60-56-170-52-48-166-44-34-138)100(17-6-25-119-110(141)20-8-29-124-129-117)102(77-92)184-88-99-87-137(133-128-99)33-43-165-47-51-169-55-59-173-63-67-177-69-65-175-61-57-171-53-49-167-45-35-139/h76-87,138-139H,2-75,88-90H2,1H3,(H,118,140)(H,119,141)(H,120,143)(H,121,142)(H,122,144)(H,123,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163).

What are the key properties of 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 2848.24 g/mol, XLogP of 3.69, 120 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[[2-[3-[[4-[3-(4-azidobutanoylamino)propyl]-3-[2-[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]-5-[[1-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]propyl]-5-[[6-oxo-6-(propylamino)hexyl]carbamoyl]-3-[[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 139569594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).