2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C82H118N12O34 — CID 122380474

IUPAC2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)Cn1cc(COc2cc(C#Cc3cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c3)c(OCc3cn(CC(COCCOCCOCCOC)COCCOCCOCCOC)nn3)cc2C#Cc2cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c2)nn1
InChIInChI=1S/C82H118N12O34/c1-111-9-13-115-17-21-119-25-29-123-55-63(56-124-30-26-120-22-18-116-14-10-112-2)39-93-45-71(85-87-93)59-127-73-37-66(8-6-62-35-69(43-91(51-79(103)104)52-80(105)106)84-70(36-62)44-92(53-81(107)108)54-82(109)110)74(38-65(73)7-5-61-33-67(41-89(47-75(95)96)48-76(97)98)83-68(34-61)42-90(49-77(99)100)50-78(101)102)128-60-72-46-94(88-86-72)40-64(57-125-31-27-121-23-19-117-15-11-113-3)58-126-32-28-122-24-20-118-16-12-114-4/h33-38,45-46,63-64H,9-32,39-44,47-60H2,1-4H3,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)
InChIKeyLJNJYJYNOLKBST-UHFFFAOYSA-N
MW1815.90 g/mol
LogP-0.48
Rot. Bonds78

About 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 122380474) has the molecular formula C82H118N12O34 and a molecular weight of 1815.90 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID122380474
Molecular FormulaC82H118N12O34
Molecular Weight1815.90 g/mol
Exact Mass1814.79
IUPAC Name2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCOCCOCCOCCOCC(COCCOCCOCCOC)Cn1cc(COc2cc(C#Cc3cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c3)c(OCc3cn(CC(COCCOCCOCCOC)COCCOCCOCCOC)nn3)cc2C#Cc2cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c2)nn1
InChIInChI=1S/C82H118N12O34/c1-111-9-13-115-17-21-119-25-29-123-55-63(56-124-30-26-120-22-18-116-14-10-112-2)39-93-45-71(85-87-93)59-127-73-37-66(8-6-62-35-69(43-91(51-79(103)104)52-80(105)106)84-70(36-62)44-92(53-81(107)108)54-82(109)110)74(38-65(73)7-5-61-33-67(41-89(47-75(95)96)48-76(97)98)83-68(34-61)42-90(49-77(99)100)50-78(101)102)128-60-72-46-94(88-86-72)40-64(57-125-31-27-121-23-19-117-15-11-113-3)58-126-32-28-122-24-20-118-16-12-114-4/h33-38,45-46,63-64H,9-32,39-44,47-60H2,1-4H3,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)
InChIKeyLJNJYJYNOLKBST-UHFFFAOYSA-N
XLogP-0.48
TPSA564.70 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds78
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.90
LogP ≤ 5-0.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 122380474) is 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is COCCOCCOCCOCC(COCCOCCOCCOC)Cn1cc(COc2cc(C#Cc3cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c3)c(OCc3cn(CC(COCCOCCOCCOC)COCCOCCOCCOC)nn3)cc2C#Cc2cc(CN(CC(=O)O)CC(=O)O)nc(CN(CC(=O)O)CC(=O)O)c2)nn1.
What is the InChIKey of 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is LJNJYJYNOLKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H118N12O34/c1-111-9-13-115-17-21-119-25-29-123-55-63(56-124-30-26-120-22-18-116-14-10-112-2)39-93-45-71(85-87-93)59-127-73-37-66(8-6-62-35-69(43-91(51-79(103)104)52-80(105)106)84-70(36-62)44-92(53-81(107)108)54-82(109)110)74(38-65(73)7-5-61-33-67(41-89(47-75(95)96)48-76(97)98)83-68(34-61)42-90(49-77(99)100)50-78(101)102)128-60-72-46-94(88-86-72)40-64(57-125-31-27-121-23-19-117-15-11-113-3)58-126-32-28-122-24-20-118-16-12-114-4/h33-38,45-46,63-64H,9-32,39-44,47-60H2,1-4H3,(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110).
What are the key properties of 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1815.90 g/mol, XLogP of -0.48, 78 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[2-[2,6-bis[[bis(carboxymethyl)amino]methyl]-4-pyridinyl]ethynyl]-2,5-bis[[1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl]triazol-4-yl]methoxy]phenyl]ethynyl]-6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 122380474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).