2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

C35H38N2O8 — CID 89285012

IUPAC2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)C4CC=CO4)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O8/c1-2-3-4-5-6-21-43-29-19-13-27(14-20-29)35(42)45-30-17-9-25(10-18-30)23-37(24-32(38)39)34(41)26-11-15-28(16-12-26)36-33(40)31-8-7-22-44-31/h7,9-20,22,31H,2-6,8,21,23-24H2,1H3,(H,36,40)(H,38,39)
InChIKeyUDEVAUZNKCXMDQ-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.22
Rot. Bonds16

About 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285012) has the molecular formula C35H38N2O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
PubChem CID89285012
Molecular FormulaC35H38N2O8
Molecular Weight614.70 g/mol
Exact Mass614.26
IUPAC Name2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)C4CC=CO4)cc3)cc2)cc1
InChIInChI=1S/C35H38N2O8/c1-2-3-4-5-6-21-43-29-19-13-27(14-20-29)35(42)45-30-17-9-25(10-18-30)23-37(24-32(38)39)34(41)26-11-15-28(16-12-26)36-33(40)31-8-7-22-44-31/h7,9-20,22,31H,2-6,8,21,23-24H2,1H3,(H,36,40)(H,38,39)
InChIKeyUDEVAUZNKCXMDQ-UHFFFAOYSA-N
XLogP6.22
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.22
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-[[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-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 89285076
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
CID 71488904
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-[[4-(4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid
CID 89284788
2-[[4-(4-heptoxy-2-methylbenzoyl)oxyphenyl]methyl-[4-(phenacylamino)benzoyl]amino]acetic acid
CID 123814526
[4-[2-[1-[4-(cyclopentanecarbonylamino)phenyl]ethenylamino]ethyl]phenyl] 4-heptoxybenzoate;2-[2-[4-(4-heptoxybenzoyl)oxyphenyl]ethyl-(4-methoxybenzoyl)amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetic acid;[4-[[2-hydroxyprop-2-enyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-heptoxybenzoate;2-[[4-[4-(methanesulfonamido)benzoyl]oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;[4-[[(4-methoxybenzoyl)-(2-oxobutyl)amino]methyl]phenyl] 4-heptoxybenzoate
CID 158367913
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 89285012) is 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)C4CC=CO4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The InChIKey is UDEVAUZNKCXMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O8/c1-2-3-4-5-6-21-43-29-19-13-27(14-20-29)35(42)45-30-17-9-25(10-18-30)23-37(24-32(38)39)34(41)26-11-15-28(16-12-26)36-33(40)31-8-7-22-44-31/h7,9-20,22,31H,2-6,8,21,23-24H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 614.70 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydrofuran-2-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).