4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid

C127H204N18O71P6S6 — CID 159581849

About 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid

4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid (PubChem CID 159581849) has the molecular formula C127H204N18O71P6S6 and a molecular weight of 3497.33 g/mol. Its IUPAC name is 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid
• PubChem CID: 159581849
• Molecular Formula: C127H204N18O71P6S6
• Molecular Weight: 3497.33 g/mol
• Exact Mass: 3494.97
• IUPAC Name: 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid
• SMILES: CC1=CC([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCCC(=O)c3cc(OCc4cn(CCCNC(=O)c5cc(CCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c(CCCNC(=O)c4cc(OCc5cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn5)c(CCCN)c(OCc5cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn5)c4)c(OCc4cn(CCCNC(=O)c5cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c3)O2)C(=O)NC1=O
• InChI: InChI=1S/C127H204N18O71P6S6/c1-96-77-108(127(155)133-123(96)151)115-86-110(149)119(211-115)95-210-218(158,159)213-220(162,163)215-222(166,167)216-221(164,165)214-219(160,161)212-217(156,157)209-42-10-5-4-9-27-129-120(150)25-7-3-2-6-24-109(148)98-79-111(205-91-102-87-142(138-134-102)31-14-29-131-124(152)99-78-97(21-8-11-71-223(168,169)170)121(203-40-19-75-227(180,181)182)116(83-99)200-37-16-72-224(171,172)173)107(112(80-98)206-92-103-88-143(139-135-103)32-15-30-132-126(154)101-84-117(201-38-17-73-225(174,175)176)122(204-41-20-76-228(183,184)185)118(85-101)202-39-18-74-226(177,178)179)23-13-28-130-125(153)100-81-113(207-93-104-89-144(140-136-104)33-43-186-47-51-190-55-59-194-63-67-198-69-65-196-61-57-192-53-49-188-45-35-146)106(22-12-26-128)114(82-100)208-94-105-90-145(141-137-105)34-44-187-48-52-191-56-60-195-64-68-199-70-66-197-62-58-193-54-50-189-46-36-147/h77-85,87-90,108,110,115,119,146-147,149H,2-76,86,91-95,128H2,1H3,(H,129,150)(H,130,153)(H,131,152)(H,132,154)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,133,151,155)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)/t108?,110?,115-,119-/m1/s1
• InChIKey: OLZVJKVZQFKTIV-QVUALEGQSA-N
• XLogP: 4.63
• TPSA: 1225.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 72
• Rotatable Bonds: 136
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3497.33
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	72

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid (CID 159581849) is 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid is CC1=CC([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCCC(=O)c3cc(OCc4cn(CCCNC(=O)c5cc(CCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c(CCCNC(=O)c4cc(OCc5cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn5)c(CCCN)c(OCc5cn(CCOCCOCCOCCOCCOCCOCCOCCO)nn5)c4)c(OCc4cn(CCCNC(=O)c5cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c5)nn4)c3)O2)C(=O)NC1=O.

What is the InChIKey of 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid?

The InChIKey is OLZVJKVZQFKTIV-QVUALEGQSA-N. The full InChI is InChI=1S/C127H204N18O71P6S6/c1-96-77-108(127(155)133-123(96)151)115-86-110(149)119(211-115)95-210-218(158,159)213-220(162,163)215-222(166,167)216-221(164,165)214-219(160,161)212-217(156,157)209-42-10-5-4-9-27-129-120(150)25-7-3-2-6-24-109(148)98-79-111(205-91-102-87-142(138-134-102)31-14-29-131-124(152)99-78-97(21-8-11-71-223(168,169)170)121(203-40-19-75-227(180,181)182)116(83-99)200-37-16-72-224(171,172)173)107(112(80-98)206-92-103-88-143(139-135-103)32-15-30-132-126(154)101-84-117(201-38-17-73-225(174,175)176)122(204-41-20-76-228(183,184)185)118(85-101)202-39-18-74-226(177,178)179)23-13-28-130-125(153)100-81-113(207-93-104-89-144(140-136-104)33-43-186-47-51-190-55-59-194-63-67-198-69-65-196-61-57-192-53-49-188-45-35-146)106(22-12-26-128)114(82-100)208-94-105-90-145(141-137-105)34-44-187-48-52-191-56-60-195-64-68-199-70-66-197-62-58-193-54-50-189-46-36-147/h77-85,87-90,108,110,115,119,146-147,149H,2-76,86,91-95,128H2,1H3,(H,129,150)(H,130,153)(H,131,152)(H,132,154)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,133,151,155)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)/t108?,110?,115-,119-/m1/s1.

What are the key properties of 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid?

4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid has a molecular weight of 3497.33 g/mol, XLogP of 4.63, 136 rotatable bonds, 21 hydrogen bond donors, and 72 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-[[2-[3-[[4-(3-aminopropyl)-3,5-bis[[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-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-8-oxooctanoyl]-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)phenyl]butane-1-sulfonic acid is sourced from PubChem (CID 159581849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).