3-[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)phenoxy]propane-1-sulfonic acid

C126H202N18O72P6S6 — CID 158163661

About 3-[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)phenoxy]propane-1-sulfonic acid

3-[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)phenoxy]propane-1-sulfonic acid (PubChem CID 158163661) has the molecular formula C126H202N18O72P6S6 and a molecular weight of 3499.30 g/mol. Its IUPAC name is 3-[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)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[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)phenoxy]propane-1-sulfonic acid
• PubChem CID: 158163661
• Molecular Formula: C126H202N18O72P6S6
• Molecular Weight: 3499.30 g/mol
• Exact Mass: 3496.94
• IUPAC Name: 3-[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)phenoxy]propane-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(OCCCS(=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/C126H202N18O72P6S6/c1-95-76-106(126(154)132-122(95)150)113-85-108(148)118(211-113)94-210-218(157,158)213-220(161,162)215-222(165,166)216-221(163,164)214-219(159,160)212-217(155,156)209-41-9-5-4-8-25-128-119(149)23-7-3-2-6-22-107(147)96-77-109(205-90-100-86-141(137-133-100)29-12-27-130-124(152)98-81-114(199-35-14-70-223(167,168)169)120(203-39-18-74-227(179,180)181)115(82-98)200-36-15-71-224(170,171)172)105(110(78-96)206-91-101-87-142(138-134-101)30-13-28-131-125(153)99-83-116(201-37-16-72-225(173,174)175)121(204-40-19-75-228(182,183)184)117(84-99)202-38-17-73-226(176,177)178)21-11-26-129-123(151)97-79-111(207-92-102-88-143(139-135-102)31-42-185-46-50-189-54-58-193-62-66-197-68-64-195-60-56-191-52-48-187-44-33-145)104(20-10-24-127)112(80-97)208-93-103-89-144(140-136-103)32-43-186-47-51-190-55-59-194-63-67-198-69-65-196-61-57-192-53-49-188-45-34-146/h76-84,86-89,106,108,113,118,145-146,148H,2-75,85,90-94,127H2,1H3,(H,128,149)(H,129,151)(H,130,152)(H,131,153)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,132,150,154)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)(H,182,183,184)/t106?,108?,113-,118-/m1/s1
• InChIKey: JUPGAHZAWAWLKY-NGKYCTQESA-N
• XLogP: 4.08
• TPSA: 1234.57 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 73
• Rotatable Bonds: 136
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3499.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	73

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 3-[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)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[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)phenoxy]propane-1-sulfonic acid (CID 158163661) is 3-[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)phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[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)phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[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)phenoxy]propane-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(OCCCS(=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 3-[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)phenoxy]propane-1-sulfonic acid?

The InChIKey is JUPGAHZAWAWLKY-NGKYCTQESA-N. The full InChI is InChI=1S/C126H202N18O72P6S6/c1-95-76-106(126(154)132-122(95)150)113-85-108(148)118(211-113)94-210-218(157,158)213-220(161,162)215-222(165,166)216-221(163,164)214-219(159,160)212-217(155,156)209-41-9-5-4-8-25-128-119(149)23-7-3-2-6-22-107(147)96-77-109(205-90-100-86-141(137-133-100)29-12-27-130-124(152)98-81-114(199-35-14-70-223(167,168)169)120(203-39-18-74-227(179,180)181)115(82-98)200-36-15-71-224(170,171)172)105(110(78-96)206-91-101-87-142(138-134-101)30-13-28-131-125(153)99-83-116(201-37-16-72-225(173,174)175)121(204-40-19-75-228(182,183)184)117(84-99)202-38-17-73-226(176,177)178)21-11-26-129-123(151)97-79-111(207-92-102-88-143(139-135-102)31-42-185-46-50-189-54-58-193-62-66-197-68-64-195-60-56-191-52-48-187-44-33-145)104(20-10-24-127)112(80-97)208-93-103-89-144(140-136-103)32-43-186-47-51-190-55-59-194-63-67-198-69-65-196-61-57-192-53-49-188-45-34-146/h76-84,86-89,106,108,113,118,145-146,148H,2-75,85,90-94,127H2,1H3,(H,128,149)(H,129,151)(H,130,152)(H,131,153)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,132,150,154)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)(H,182,183,184)/t106?,108?,113-,118-/m1/s1.

What are the key properties of 3-[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)phenoxy]propane-1-sulfonic acid?

3-[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)phenoxy]propane-1-sulfonic acid has a molecular weight of 3499.30 g/mol, XLogP of 4.08, 136 rotatable bonds, 21 hydrogen bond donors, and 73 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 158163661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).