2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid

C39H42N2O7 — CID 123814526

IUPAC2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NCC(=O)c4ccccc4)cc3)cc2)c(C)c1
InChIInChI=1S/C39H42N2O7/c1-3-4-5-6-10-23-47-34-21-22-35(28(2)24-34)39(46)48-33-19-13-29(14-20-33)26-41(27-37(43)44)38(45)31-15-17-32(18-16-31)40-25-36(42)30-11-8-7-9-12-30/h7-9,11-22,24,40H,3-6,10,23,25-27H2,1-2H3,(H,43,44)
InChIKeyDPKRWFWNCOLRCL-UHFFFAOYSA-N
MW650.77 g/mol
LogP7.59
Rot. Bonds18

About 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid

2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid (PubChem CID 123814526) has the molecular formula C39H42N2O7 and a molecular weight of 650.77 g/mol. Its IUPAC name is 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid
PubChem CID123814526
Molecular FormulaC39H42N2O7
Molecular Weight650.77 g/mol
Exact Mass650.30
IUPAC Name2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NCC(=O)c4ccccc4)cc3)cc2)c(C)c1
InChIInChI=1S/C39H42N2O7/c1-3-4-5-6-10-23-47-34-21-22-35(28(2)24-34)39(46)48-33-19-13-29(14-20-33)26-41(27-37(43)44)38(45)31-15-17-32(18-16-31)40-25-36(42)30-11-8-7-9-12-30/h7-9,11-22,24,40H,3-6,10,23,25-27H2,1-2H3,(H,43,44)
InChIKeyDPKRWFWNCOLRCL-UHFFFAOYSA-N
XLogP7.59
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 89285076
2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-nonoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 71488647
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285168
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
CID 71488904
2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89285012
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015575
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid
CID 159611136
2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284928
2-[(4-benzoyloxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 71488717

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid (CID 123814526) is 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NCC(=O)c4ccccc4)cc3)cc2)c(C)c1.
What is the InChIKey of 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid?
The InChIKey is DPKRWFWNCOLRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O7/c1-3-4-5-6-10-23-47-34-21-22-35(28(2)24-34)39(46)48-33-19-13-29(14-20-33)26-41(27-37(43)44)38(45)31-15-17-32(18-16-31)40-25-36(42)30-11-8-7-9-12-30/h7-9,11-22,24,40H,3-6,10,23,25-27H2,1-2H3,(H,43,44).
What are the key properties of 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid?
2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid has a molecular weight of 650.77 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid is sourced from PubChem (CID 123814526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).