3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid

C35H38N4O8 — CID 58546089

IUPAC3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnc[nH]4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C35H38N4O8/c1-3-4-5-6-7-18-46-27-15-11-25(12-16-27)35(44)47-30-17-8-23(20-31(30)45-2)19-28(34(42)43)39-32(40)24-9-13-26(14-10-24)38-33(41)29-21-36-22-37-29/h8-17,20-22,28H,3-7,18-19H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)(H,42,43)
InChIKeyQJFLVDWAZFHYRA-UHFFFAOYSA-N
MW642.71 g/mol
LogP5.66
Rot. Bonds17

About 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid (PubChem CID 58546089) has the molecular formula C35H38N4O8 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
PubChem CID58546089
Molecular FormulaC35H38N4O8
Molecular Weight642.71 g/mol
Exact Mass642.27
IUPAC Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnc[nH]4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C35H38N4O8/c1-3-4-5-6-7-18-46-27-15-11-25(12-16-27)35(44)47-30-17-8-23(20-31(30)45-2)19-28(34(42)43)39-32(40)24-9-13-26(14-10-24)38-33(41)29-21-36-22-37-29/h8-17,20-22,28H,3-7,18-19H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)(H,42,43)
InChIKeyQJFLVDWAZFHYRA-UHFFFAOYSA-N
XLogP5.66
TPSA168.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
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-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545942
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
[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545604
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
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54765150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid (CID 58546089) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnc[nH]4)cc3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid?
The InChIKey is QJFLVDWAZFHYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O8/c1-3-4-5-6-7-18-46-27-15-11-25(12-16-27)35(44)47-30-17-8-23(20-31(30)45-2)19-28(34(42)43)39-32(40)24-9-13-26(14-10-24)38-33(41)29-21-36-22-37-29/h8-17,20-22,28H,3-7,18-19H2,1-2H3,(H,36,37)(H,38,41)(H,39,40)(H,42,43).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid has a molecular weight of 642.71 g/mol, XLogP of 5.66, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 58546089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).