2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

C38H39FN2O8 — CID 58545918

IUPAC2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C38H39FN2O8/c1-3-4-5-6-7-21-48-31-18-14-27(15-19-31)38(46)49-33-20-11-25(23-34(33)47-2)22-32(37(44)45)41-36(43)28-9-8-10-30(24-28)40-35(42)26-12-16-29(39)17-13-26/h8-20,23-24,32H,3-7,21-22H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyMAFXHKKWHLMTMR-UHFFFAOYSA-N
MW670.73 g/mol
LogP7.08
Rot. Bonds17

About 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (PubChem CID 58545918) has the molecular formula C38H39FN2O8 and a molecular weight of 670.73 g/mol. Its IUPAC name is 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
PubChem CID58545918
Molecular FormulaC38H39FN2O8
Molecular Weight670.73 g/mol
Exact Mass670.27
IUPAC Name2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C38H39FN2O8/c1-3-4-5-6-7-21-48-31-18-14-27(15-19-31)38(46)49-33-20-11-25(23-34(33)47-2)22-32(37(44)45)41-36(43)28-9-8-10-30(24-28)40-35(42)26-12-16-29(39)17-13-26/h8-20,23-24,32H,3-7,21-22H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyMAFXHKKWHLMTMR-UHFFFAOYSA-N
XLogP7.08
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 57.08
H-Bond Donors ≤ 53
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-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545671
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 123662223
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545794
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
CID 58546089
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (CID 58545918) is 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The InChIKey is MAFXHKKWHLMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN2O8/c1-3-4-5-6-7-21-48-31-18-14-27(15-19-31)38(46)49-33-20-11-25(23-34(33)47-2)22-32(37(44)45)41-36(43)28-9-8-10-30(24-28)40-35(42)26-12-16-29(39)17-13-26/h8-20,23-24,32H,3-7,21-22H2,1-2H3,(H,40,42)(H,41,43)(H,44,45).
What are the key properties of 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid has a molecular weight of 670.73 g/mol, XLogP of 7.08, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 58545918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).