2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid

C27H27N3O10 — CID 132599624

IUPAC2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCNC(=O)c2cncc(C(=O)NCCOc3ccc(OCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H27N3O10/c31-24(32)16-39-22-5-1-20(2-6-22)37-11-9-29-26(35)18-13-19(15-28-14-18)27(36)30-10-12-38-21-3-7-23(8-4-21)40-17-25(33)34/h1-8,13-15H,9-12,16-17H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)
InChIKeyNKSPMWNMKZXUDX-UHFFFAOYSA-N
MW553.52 g/mol
LogP1.63
Rot. Bonds16

About 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid

2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid (PubChem CID 132599624) has the molecular formula C27H27N3O10 and a molecular weight of 553.52 g/mol. Its IUPAC name is 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid
PubChem CID132599624
Molecular FormulaC27H27N3O10
Molecular Weight553.52 g/mol
Exact Mass553.17
IUPAC Name2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCCNC(=O)c2cncc(C(=O)NCCOc3ccc(OCC(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H27N3O10/c31-24(32)16-39-22-5-1-20(2-6-22)37-11-9-29-26(35)18-13-19(15-28-14-18)27(36)30-10-12-38-21-3-7-23(8-4-21)40-17-25(33)34/h1-8,13-15H,9-12,16-17H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34)
InChIKeyNKSPMWNMKZXUDX-UHFFFAOYSA-N
XLogP1.63
TPSA182.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid with MolForge

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Related Compounds

5-(tert-butylamino)-N-[2-(4-methoxyphenoxy)ethyl]pyridine-3-carboxamide
CID 109239160
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
5-[4-(dimethylamino)phenyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]pyridine-3-carboxamide
CID 87108554
N-[2-(4-methoxyphenoxy)ethyl]pyridine-4-carboxamide
CID 27173434
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
3-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 47231705
3-N-(2-methoxyethyl)-5-N-(4-propan-2-yloxyphenyl)pyridine-3,5-dicarboxamide
CID 109103509
N-[2-(3,5-difluorophenoxy)ethyl]pyridine-3-carboxamide
CID 110481998
5-N-(4-phenylmethoxyphenyl)-3-N-propylpyridine-3,5-dicarboxamide
CID 109101290
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
2-(pyridine-4-carbonylamino)ethyl 2-(4-chlorophenoxy)acetate
CID 3405272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid (CID 132599624) is 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCCNC(=O)c2cncc(C(=O)NCCOc3ccc(OCC(=O)O)cc3)c2)cc1.
What is the InChIKey of 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid?
The InChIKey is NKSPMWNMKZXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O10/c31-24(32)16-39-22-5-1-20(2-6-22)37-11-9-29-26(35)18-13-19(15-28-14-18)27(36)30-10-12-38-21-3-7-23(8-4-21)40-17-25(33)34/h1-8,13-15H,9-12,16-17H2,(H,29,35)(H,30,36)(H,31,32)(H,33,34).
What are the key properties of 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid?
2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid has a molecular weight of 553.52 g/mol, XLogP of 1.63, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-[2-[4-(carboxymethoxy)phenoxy]ethylcarbamoyl]pyridine-3-carbonyl]amino]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 132599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).