3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid

C96H135F3N12O48P6S3 — CID 160552108

About 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid

3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid (PubChem CID 160552108) has the molecular formula C96H135F3N12O48P6S3 and a molecular weight of 2564.21 g/mol. Its IUPAC name is 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
• PubChem CID: 160552108
• Molecular Formula: C96H135F3N12O48P6S3
• Molecular Weight: 2564.21 g/mol
• Exact Mass: 2562.60
• IUPAC Name: 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
• SMILES: C#CCOc1cc(C(=O)NCCCc2c(OCc3cn(CCCNC(=O)c4cc(OCCC)c(OCCC)c(OCCCS(=O)(=O)O)c4)nn3)cc(C(=O)CCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](C4C=C(C)C(=O)NC4=O)C[C@H]3O)cc2OCc2cn(CCCNC(=O)c3cc(OCCC)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)cc(OCC#C)c1CCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C96H135F3N12O48P6S3/c1-7-38-142-77-53-67(54-78(143-39-8-2)72(77)28-21-33-104-95(120)96(97,98)99)91(116)101-32-20-27-73-79(150-62-70-60-110(108-106-70)36-22-34-102-92(117)68-55-82(144-40-9-3)88(148-42-11-5)84(57-68)146-43-24-47-166(133,134)135)51-66(52-80(73)151-63-71-61-111(109-107-71)37-23-35-103-93(118)69-56-83(145-41-10-4)89(149-45-26-49-168(139,140)141)85(58-69)147-44-25-48-167(136,137)138)75(112)29-16-12-13-17-30-87(114)100-31-18-14-15-19-46-152-160(121,122)155-162(125,126)157-164(129,130)159-165(131,132)158-163(127,128)156-161(123,124)153-64-86-76(113)59-81(154-86)74-50-65(6)90(115)105-94(74)119/h1-2,50-58,60-61,74,76,81,86,113H,9-49,59,62-64H2,3-6H3,(H,100,114)(H,101,116)(H,102,117)(H,103,118)(H,104,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,105,115,119)(H,133,134,135)(H,136,137,138)(H,139,140,141)/t74?,76-,81-,86-/m1/s1
• InChIKey: IUYKRCHJWVMCFU-BSNBIBKFSA-N
• XLogP: 9.66
• TPSA: 843.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 45
• Rotatable Bonds: 83
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2564.21
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	45

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid (CID 160552108) is 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid is C#CCOc1cc(C(=O)NCCCc2c(OCc3cn(CCCNC(=O)c4cc(OCCC)c(OCCC)c(OCCCS(=O)(=O)O)c4)nn3)cc(C(=O)CCCCCCC(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](C4C=C(C)C(=O)NC4=O)C[C@H]3O)cc2OCc2cn(CCCNC(=O)c3cc(OCCC)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c3)nn2)cc(OCC#C)c1CCCNC(=O)C(F)(F)F.

What is the InChIKey of 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?

The InChIKey is IUYKRCHJWVMCFU-BSNBIBKFSA-N. The full InChI is InChI=1S/C96H135F3N12O48P6S3/c1-7-38-142-77-53-67(54-78(143-39-8-2)72(77)28-21-33-104-95(120)96(97,98)99)91(116)101-32-20-27-73-79(150-62-70-60-110(108-106-70)36-22-34-102-92(117)68-55-82(144-40-9-3)88(148-42-11-5)84(57-68)146-43-24-47-166(133,134)135)51-66(52-80(73)151-63-71-61-111(109-107-71)37-23-35-103-93(118)69-56-83(145-41-10-4)89(149-45-26-49-168(139,140)141)85(58-69)147-44-25-48-167(136,137)138)75(112)29-16-12-13-17-30-87(114)100-31-18-14-15-19-46-152-160(121,122)155-162(125,126)157-164(129,130)159-165(131,132)158-163(127,128)156-161(123,124)153-64-86-76(113)59-81(154-86)74-50-65(6)90(115)105-94(74)119/h1-2,50-58,60-61,74,76,81,86,113H,9-49,59,62-64H2,3-6H3,(H,100,114)(H,101,116)(H,102,117)(H,103,118)(H,104,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,105,115,119)(H,133,134,135)(H,136,137,138)(H,139,140,141)/t74?,76-,81-,86-/m1/s1.

What are the key properties of 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?

3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid has a molecular weight of 2564.21 g/mol, XLogP of 9.66, 83 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[[2-[3-[[3,5-bis(prop-2-ynoxy)-4-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzoyl]amino]propyl]-5-[8-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,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-propoxy-4,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]propylcarbamoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 160552108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).