6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

C36H55N5O10S — CID 155721263

IUPAC6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=CCCC(=O)NCCCCCSCCCOCCN(CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C36H55N5O10S/c42-18-6-12-34(44)37-13-2-1-3-26-52-27-7-20-49-21-16-41(29-31-9-5-11-33(39-31)36(47)48)17-23-51-25-24-50-22-15-40(14-19-43)28-30-8-4-10-32(38-30)35(45)46/h4-5,8-11,18,43H,1-3,6-7,12-17,19-29H2,(H,37,44)(H,45,46)(H,47,48)
InChIKeyMAMZKJHAGZOQKT-UHFFFAOYSA-N
MW749.93 g/mol
LogP2.61
Rot. Bonds33

About 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 155721263) has the molecular formula C36H55N5O10S and a molecular weight of 749.93 g/mol. Its IUPAC name is 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID155721263
Molecular FormulaC36H55N5O10S
Molecular Weight749.93 g/mol
Exact Mass749.37
IUPAC Name6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=CCCC(=O)NCCCCCSCCCOCCN(CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1
InChIInChI=1S/C36H55N5O10S/c42-18-6-12-34(44)37-13-2-1-3-26-52-27-7-20-49-21-16-41(29-31-9-5-11-33(39-31)36(47)48)17-23-51-25-24-50-22-15-40(14-19-43)28-30-8-4-10-32(38-30)35(45)46/h4-5,8-11,18,43H,1-3,6-7,12-17,19-29H2,(H,37,44)(H,45,46)(H,47,48)
InChIKeyMAMZKJHAGZOQKT-UHFFFAOYSA-N
XLogP2.61
TPSA200.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid (CID 155721263) is 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is O=CCCC(=O)NCCCCCSCCCOCCN(CCOCCOCCN(CCO)Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is MAMZKJHAGZOQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O10S/c42-18-6-12-34(44)37-13-2-1-3-26-52-27-7-20-49-21-16-41(29-31-9-5-11-33(39-31)36(47)48)17-23-51-25-24-50-22-15-40(14-19-43)28-30-8-4-10-32(38-30)35(45)46/h4-5,8-11,18,43H,1-3,6-7,12-17,19-29H2,(H,37,44)(H,45,46)(H,47,48).
What are the key properties of 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 749.93 g/mol, XLogP of 2.61, 33 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-[2-[(6-carboxy-2-pyridinyl)methyl-[2-[3-[5-(4-oxobutanoylamino)pentylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).