2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate

C129H146EuN14O28P6 — CID 157385655

About 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate

2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate (PubChem CID 157385655) has the molecular formula C129H146EuN14O28P6 and a molecular weight of 2678.46 g/mol. Its IUPAC name is 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate
• PubChem CID: 157385655
• Molecular Formula: C129H146EuN14O28P6
• Molecular Weight: 2678.46 g/mol
• Exact Mass: 2677.81
• IUPAC Name: 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate
• SMILES: CCOc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCC(=O)OC)cc5)cc(P(C)(C)=O)n4)CCN(Cc4cc(C#Cc5ccc(OCC(=O)OC)cc5)cc(P(C)(C)=O)n4)C[C@@H]3CCCCN)nc(P(C)(=O)OCC)c2)cc1.CP(=O)(O)c1cc(C#Cc2ccc(OCC(=O)O)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)O)cc4)cc(P(C)(=O)O)n3)C[C@H](CCCCN)N(Cc3cc(C#Cc4ccc(OCOC=O)cc4)cc(P(C)(=O)O)n3)CC2)n1.O=C=O.[Eu]
• InChI: InChI=1S/C67H80N7O11P3.C61H66N7O15P3.CO2.Eu/c1-10-82-60-27-21-50(22-28-60)17-20-55-40-58(71-65(43-55)88(9,79)85-11-2)46-74-37-36-72(44-56-38-53(41-63(69-56)86(5,6)77)18-15-51-23-29-61(30-24-51)83-48-66(75)80-3)34-35-73(47-59(74)14-12-13-33-68)45-57-39-54(42-64(70-57)87(7,8)78)19-16-52-25-31-62(32-26-52)84-49-67(76)81-4;1-84(74,75)57-33-47(10-7-44-13-19-54(20-14-44)81-40-60(70)71)30-50(63-57)36-66-26-27-67(37-51-31-48(34-58(64-51)85(2,76)77)11-8-45-15-21-55(22-16-45)82-41-61(72)73)39-53(6-4-5-25-62)68(29-28-66)38-52-32-49(35-59(65-52)86(3,78)79)12-9-46-17-23-56(24-18-46)83-43-80-42-69;2-1-3;/h21-32,38-43,59H,10-14,33-37,44-49,68H2,1-9H3;13-24,30-35,42,53H,4-6,25-29,36-41,43,62H2,1-3H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);;/t59-,88?;53-;;/m00../s1
• InChIKey: HDRMEPONPZFOPO-ZXIYQMEMSA-N
• XLogP: 11.77
• TPSA: 564.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 46
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2678.46
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate?

The IUPAC name of 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate (CID 157385655) is 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate?

The canonical SMILES for 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate is CCOc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCC(=O)OC)cc5)cc(P(C)(C)=O)n4)CCN(Cc4cc(C#Cc5ccc(OCC(=O)OC)cc5)cc(P(C)(C)=O)n4)C[C@@H]3CCCCN)nc(P(C)(=O)OCC)c2)cc1.CP(=O)(O)c1cc(C#Cc2ccc(OCC(=O)O)cc2)cc(CN2CCN(Cc3cc(C#Cc4ccc(OCC(=O)O)cc4)cc(P(C)(=O)O)n3)C[C@H](CCCCN)N(Cc3cc(C#Cc4ccc(OCOC=O)cc4)cc(P(C)(=O)O)n3)CC2)n1.O=C=O.[Eu].

What is the InChIKey of 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate?

The InChIKey is HDRMEPONPZFOPO-ZXIYQMEMSA-N. The full InChI is InChI=1S/C67H80N7O11P3.C61H66N7O15P3.CO2.Eu/c1-10-82-60-27-21-50(22-28-60)17-20-55-40-58(71-65(43-55)88(9,79)85-11-2)46-74-37-36-72(44-56-38-53(41-63(69-56)86(5,6)77)18-15-51-23-29-61(30-24-51)83-48-66(75)80-3)34-35-73(47-59(74)14-12-13-33-68)45-57-39-54(42-64(70-57)87(7,8)78)19-16-52-25-31-62(32-26-52)84-49-67(76)81-4;1-84(74,75)57-33-47(10-7-44-13-19-54(20-14-44)81-40-60(70)71)30-50(63-57)36-66-26-27-67(37-51-31-48(34-58(64-51)85(2,76)77)11-8-45-15-21-55(22-16-45)82-41-61(72)73)39-53(6-4-5-25-62)68(29-28-66)38-52-32-49(35-59(65-52)86(3,78)79)12-9-46-17-23-56(24-18-46)83-43-80-42-69;2-1-3;/h21-32,38-43,59H,10-14,33-37,44-49,68H2,1-9H3;13-24,30-35,42,53H,4-6,25-29,36-41,43,62H2,1-3H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79);;/t59-,88?;53-;;/m00../s1.

What are the key properties of 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate?

2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate has a molecular weight of 2678.46 g/mol, XLogP of 11.77, 46 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[4-[2-[4-(carboxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-4-[[4-[2-[4-(formyloxymethoxy)phenyl]ethynyl]-6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(methyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetic acid;carbon dioxide;europium;methyl 2-[4-[2-[2-[[(5S)-5-(4-aminobutyl)-7-[[6-dimethylphosphoryl-4-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethynyl]-2-pyridinyl]methyl]-4-[[6-[ethoxy(methyl)phosphoryl]-4-[2-(4-ethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-dimethylphosphoryl-4-pyridinyl]ethynyl]phenoxy]acetate is sourced from PubChem (CID 157385655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).