2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

C32H28N2O7 — CID 71488717

IUPAC2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N2O7/c1-40-27-15-7-22(8-16-27)19-29(35)33-26-13-11-24(12-14-26)31(38)34(21-30(36)37)20-23-9-17-28(18-10-23)41-32(39)25-5-3-2-4-6-25/h2-18H,19-21H2,1H3,(H,33,35)(H,36,37)
InChIKeyDUIAJQVJGFWRED-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.82
Rot. Bonds11

About 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid

2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 71488717) has the molecular formula C32H28N2O7 and a molecular weight of 552.58 g/mol. Its IUPAC name is 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
PubChem CID71488717
Molecular FormulaC32H28N2O7
Molecular Weight552.58 g/mol
Exact Mass552.19
IUPAC Name2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H28N2O7/c1-40-27-15-7-22(8-16-27)19-29(35)33-26-13-11-24(12-14-26)31(38)34(21-30(36)37)20-23-9-17-28(18-10-23)41-32(39)25-5-3-2-4-6-25/h2-18H,19-21H2,1H3,(H,33,35)(H,36,37)
InChIKeyDUIAJQVJGFWRED-UHFFFAOYSA-N
XLogP4.82
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(pyridine-3-carbonyloxy)phenyl]methyl]amino]acetic acid
CID 71488749
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(3-methylbutanoyloxy)phenyl]methyl]amino]acetic acid
CID 71488716
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-[[4-[[2-(4-fluorophenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285151
2-[[4-(3,5-dichloro-4-propoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488792
2-[[4-[[2-(2-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl-[4-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 159566367
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 159270376
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285168
2-[[4-(2-chlorobenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284701

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid (CID 71488717) is 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is DUIAJQVJGFWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O7/c1-40-27-15-7-22(8-16-27)19-29(35)33-26-13-11-24(12-14-26)31(38)34(21-30(36)37)20-23-9-17-28(18-10-23)41-32(39)25-5-3-2-4-6-25/h2-18H,19-21H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid?
2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 552.58 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71488717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).