2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid

C26H27N3O5 — CID 121379625

IUPAC2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid
SMILESCOCCNc1cc(C(=O)Nc2ccccc2CC(=O)O)cc(-c2cccc(CC(N)=O)c2)c1
InChIInChI=1S/C26H27N3O5/c1-34-10-9-28-22-14-20(18-7-4-5-17(11-18)12-24(27)30)13-21(15-22)26(33)29-23-8-3-2-6-19(23)16-25(31)32/h2-8,11,13-15,28H,9-10,12,16H2,1H3,(H2,27,30)(H,29,33)(H,31,32)
InChIKeyJHWSUFIKGXCQGE-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.32
Rot. Bonds11

About 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid

2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid (PubChem CID 121379625) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid
PubChem CID121379625
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid
SMILESCOCCNc1cc(C(=O)Nc2ccccc2CC(=O)O)cc(-c2cccc(CC(N)=O)c2)c1
InChIInChI=1S/C26H27N3O5/c1-34-10-9-28-22-14-20(18-7-4-5-17(11-18)12-24(27)30)13-21(15-22)26(33)29-23-8-3-2-6-19(23)16-25(31)32/h2-8,11,13-15,28H,9-10,12,16H2,1H3,(H2,27,30)(H,29,33)(H,31,32)
InChIKeyJHWSUFIKGXCQGE-UHFFFAOYSA-N
XLogP3.32
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 123304716
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
CID 62537049
N-[3-[[2-(2-amino-2-oxoethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55873277
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
2-[2-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 62535527
2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 138811017
2-[2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 66912833
N-[2-(2-amino-2-oxoethyl)phenyl]-3-bromo-4-methoxybenzamide
CID 47037283
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
N-[2-(2-amino-2-oxoethyl)phenyl]-3-(dimethylsulfamoyl)benzamide
CID 55603942
4-amino-N-[2-(2-amino-2-oxoethyl)phenyl]benzamide
CID 43697115

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid (CID 121379625) is 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid is COCCNc1cc(C(=O)Nc2ccccc2CC(=O)O)cc(-c2cccc(CC(N)=O)c2)c1.
What is the InChIKey of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid?
The InChIKey is JHWSUFIKGXCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-34-10-9-28-22-14-20(18-7-4-5-17(11-18)12-24(27)30)13-21(15-22)26(33)29-23-8-3-2-6-19(23)16-25(31)32/h2-8,11,13-15,28H,9-10,12,16H2,1H3,(H2,27,30)(H,29,33)(H,31,32).
What are the key properties of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid?
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid has a molecular weight of 461.52 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-(2-methoxyethylamino)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 121379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).