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

C39H42N2O9 — CID 58546067

IUPAC3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C39H42N2O9/c1-3-4-5-6-10-23-48-32-20-16-29(17-21-32)39(46)50-34-22-13-27(25-35(34)47-2)24-33(38(44)45)41-37(43)28-14-18-30(19-15-28)40-36(42)26-49-31-11-8-7-9-12-31/h7-9,11-22,25,33H,3-6,10,23-24,26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyUKTXVPAACFWUCN-UHFFFAOYSA-N
MW682.77 g/mol
LogP6.71
Rot. Bonds19

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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 58546067) has the molecular formula C39H42N2O9 and a molecular weight of 682.77 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
PubChem CID58546067
Molecular FormulaC39H42N2O9
Molecular Weight682.77 g/mol
Exact Mass682.29
IUPAC Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C39H42N2O9/c1-3-4-5-6-10-23-48-32-20-16-29(17-21-32)39(46)50-34-22-13-27(25-35(34)47-2)24-33(38(44)45)41-37(43)28-14-18-30(19-15-28)40-36(42)26-49-31-11-8-7-9-12-31/h7-9,11-22,25,33H,3-6,10,23-24,26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45)
InChIKeyUKTXVPAACFWUCN-UHFFFAOYSA-N
XLogP6.71
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 56.71
H-Bond Donors ≤ 53
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-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
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-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
CID 58546089
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid (CID 58546067) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is UKTXVPAACFWUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O9/c1-3-4-5-6-10-23-48-32-20-16-29(17-21-32)39(46)50-34-22-13-27(25-35(34)47-2)24-33(38(44)45)41-37(43)28-14-18-30(19-15-28)40-36(42)26-49-31-11-8-7-9-12-31/h7-9,11-22,25,33H,3-6,10,23-24,26H2,1-2H3,(H,40,42)(H,41,43)(H,44,45).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 682.77 g/mol, XLogP of 6.71, 19 rotatable bonds, 3 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-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58546067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).