2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid

C63H66N6O18S3 — CID 90296806

IUPAC2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C63H66N6O18S3/c1-82-55-16-13-46(49(37-55)19-28-88(73,74)75)10-7-43-31-52(64-58(34-43)61(70)85-4)40-67-22-24-68(41-53-32-44(35-59(65-53)62(71)86-5)8-11-47-14-17-56(83-2)38-50(47)20-29-89(76,77)78)26-27-69(25-23-67)42-54-33-45(36-60(66-54)63(72)87-6)9-12-48-15-18-57(84-3)39-51(48)21-30-90(79,80)81/h13-18,31-39H,19-30,40-42H2,1-6H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)
InChIKeyLEJAGVKTPMAKKJ-UHFFFAOYSA-N
MW1291.45 g/mol
LogP4.57
Rot. Bonds21

About 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid

2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid (PubChem CID 90296806) has the molecular formula C63H66N6O18S3 and a molecular weight of 1291.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid
PubChem CID90296806
Molecular FormulaC63H66N6O18S3
Molecular Weight1291.45 g/mol
Exact Mass1290.36
IUPAC Name2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C63H66N6O18S3/c1-82-55-16-13-46(49(37-55)19-28-88(73,74)75)10-7-43-31-52(64-58(34-43)61(70)85-4)40-67-22-24-68(41-53-32-44(35-59(65-53)62(71)86-5)8-11-47-14-17-56(83-2)38-50(47)20-29-89(76,77)78)26-27-69(25-23-67)42-54-33-45(36-60(66-54)63(72)87-6)9-12-48-15-18-57(84-3)39-51(48)21-30-90(79,80)81/h13-18,31-39H,19-30,40-42H2,1-6H3,(H,73,74,75)(H,76,77,78)(H,79,80,81)
InChIKeyLEJAGVKTPMAKKJ-UHFFFAOYSA-N
XLogP4.57
TPSA318.09 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.45
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid (CID 90296806) is 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid is COC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(CN2CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CCN(Cc3cc(C#Cc4ccc(OC)cc4CCS(=O)(=O)O)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?
The InChIKey is LEJAGVKTPMAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N6O18S3/c1-82-55-16-13-46(49(37-55)19-28-88(73,74)75)10-7-43-31-52(64-58(34-43)61(70)85-4)40-67-22-24-68(41-53-32-44(35-59(65-53)62(71)86-5)8-11-47-14-17-56(83-2)38-50(47)20-29-89(76,77)78)26-27-69(25-23-67)42-54-33-45(36-60(66-54)63(72)87-6)9-12-48-15-18-57(84-3)39-51(48)21-30-90(79,80)81/h13-18,31-39H,19-30,40-42H2,1-6H3,(H,73,74,75)(H,76,77,78)(H,79,80,81).
What are the key properties of 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid?
2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid has a molecular weight of 1291.45 g/mol, XLogP of 4.57, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4,7-bis[[6-methoxycarbonyl-4-[2-[4-methoxy-2-(2-sulfoethyl)phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-methoxycarbonyl-4-pyridinyl]ethynyl]-5-methoxyphenyl]ethanesulfonic acid is sourced from PubChem (CID 90296806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).