6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid

C28H40N2O6 — CID 145180691

IUPAC6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
SMILESO=C(O)CCCCCN(CCN(CCCCCC(=O)O)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C28H40N2O6/c31-25-13-7-5-11-23(25)21-29(17-9-1-3-15-27(33)34)19-20-30(18-10-2-4-16-28(35)36)22-24-12-6-8-14-26(24)32/h5-8,11-14,31-32H,1-4,9-10,15-22H2,(H,33,34)(H,35,36)
InChIKeyLECCDEDEUXQJCT-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.69
Rot. Bonds19

About 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid

6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid (PubChem CID 145180691) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
PubChem CID145180691
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
SMILESO=C(O)CCCCCN(CCN(CCCCCC(=O)O)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C28H40N2O6/c31-25-13-7-5-11-23(25)21-29(17-9-1-3-15-27(33)34)19-20-30(18-10-2-4-16-28(35)36)22-24-12-6-8-14-26(24)32/h5-8,11-14,31-32H,1-4,9-10,15-22H2,(H,33,34)(H,35,36)
InChIKeyLECCDEDEUXQJCT-UHFFFAOYSA-N
XLogP4.69
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethylenediaminedi-o-hydroxyphenylacetic acid
CID 14432
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
CID 37336
2,2'-(Ethane-1,2-diylbis(azanediylmethylene))diphenol
CID 199210
2-[(4-Benzhydrylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 23724273
Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis(N-((2-hydroxyphenyl)methyl)-
CID 44589
2,4,6-Tris(dimethylaminomethyl)phenol, stearate
CID 116622
Hexanoic acid, 2-ethyl-, compd. with 2,4,6-tris((dimethylamino)methyl)phenol (1:?)
CID 92335
Hexanoic acid, 2-ethyl-, compd. with 2,4,6-tris((dimethylamino)methyl)phenol (3:1)
CID 107302
2-[[Benzyl(2-hydroxyethyl)amino]methyl]phenol;oxalic acid
CID 16189262
2,2'-((Hexane-1,6-diylbis(methylazanediyl))bis(methylene))diphenol oxalate
CID 17065229
2-[(Benzyl-phenethyl-amino)-methyl]-phenol
CID 24746847
2,6-Bis(3-((dimethylamino)methyl)-4-hydroxybenzylidene)cyclohexanone
CID 6477524

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid?
The IUPAC name of 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid (CID 145180691) is 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid.
What is the SMILES notation for 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid?
The canonical SMILES for 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid is O=C(O)CCCCCN(CCN(CCCCCC(=O)O)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid?
The InChIKey is LECCDEDEUXQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c31-25-13-7-5-11-23(25)21-29(17-9-1-3-15-27(33)34)19-20-30(18-10-2-4-16-28(35)36)22-24-12-6-8-14-26(24)32/h5-8,11-14,31-32H,1-4,9-10,15-22H2,(H,33,34)(H,35,36).
What are the key properties of 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid?
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid has a molecular weight of 500.64 g/mol, XLogP of 4.69, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid is sourced from PubChem (CID 145180691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).