2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

C25H28N4O5 — CID 91238369

IUPAC2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCc1cc(CN(CC(=O)O)CC(=O)O)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C25H28N4O5/c1-18-10-19(25(34)20(11-18)13-29(16-23(30)31)17-24(32)33)12-28(14-21-6-2-4-8-26-21)15-22-7-3-5-9-27-22/h2-11,34H,12-17H2,1H3,(H,30,31)(H,32,33)
InChIKeySBOSQKAIAJTXMO-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.66
Rot. Bonds12

About 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 91238369) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID91238369
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESCc1cc(CN(CC(=O)O)CC(=O)O)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C25H28N4O5/c1-18-10-19(25(34)20(11-18)13-29(16-23(30)31)17-24(32)33)12-28(14-21-6-2-4-8-26-21)15-22-7-3-5-9-27-22/h2-11,34H,12-17H2,1H3,(H,30,31)(H,32,33)
InChIKeySBOSQKAIAJTXMO-UHFFFAOYSA-N
XLogP2.66
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[(4,5-dimethylthiophen-3-yl)methyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 166268238
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[(pyridin-2-ylmethylamino)methyl]phenol
CID 102443107
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid (CID 91238369) is 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid is Cc1cc(CN(CC(=O)O)CC(=O)O)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is SBOSQKAIAJTXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-18-10-19(25(34)20(11-18)13-29(16-23(30)31)17-24(32)33)12-28(14-21-6-2-4-8-26-21)15-22-7-3-5-9-27-22/h2-11,34H,12-17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 464.52 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 91238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).