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

C40H40N2O8S — CID 58545942

IUPAC2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C40H40N2O8S/c1-3-4-5-6-9-22-49-31-19-15-28(16-20-31)40(47)50-33-21-12-26(24-34(33)48-2)23-32(39(45)46)42-37(43)27-13-17-30(18-14-27)41-38(44)36-25-29-10-7-8-11-35(29)51-36/h7-8,10-21,24-25,32H,3-6,9,22-23H2,1-2H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyURNXRNQSEDXJFG-UHFFFAOYSA-N
MW708.83 g/mol
LogP8.16
Rot. Bonds17

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

2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (PubChem CID 58545942) has the molecular formula C40H40N2O8S and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
PubChem CID58545942
Molecular FormulaC40H40N2O8S
Molecular Weight708.83 g/mol
Exact Mass708.25
IUPAC Name2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C40H40N2O8S/c1-3-4-5-6-9-22-49-31-19-15-28(16-20-31)40(47)50-33-21-12-26(24-34(33)48-2)23-32(39(45)46)42-37(43)27-13-17-30(18-14-27)41-38(44)36-25-29-10-7-8-11-35(29)51-36/h7-8,10-21,24-25,32H,3-6,9,22-23H2,1-2H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyURNXRNQSEDXJFG-UHFFFAOYSA-N
XLogP8.16
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 58.16
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

[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817
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
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
CID 58546089
2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545671
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
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
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
[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545794

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (CID 58545942) is 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc5ccccc5s4)cc3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The InChIKey is URNXRNQSEDXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O8S/c1-3-4-5-6-9-22-49-31-19-15-28(16-20-31)40(47)50-33-21-12-26(24-34(33)48-2)23-32(39(45)46)42-37(43)27-13-17-30(18-14-27)41-38(44)36-25-29-10-7-8-11-35(29)51-36/h7-8,10-21,24-25,32H,3-6,9,22-23H2,1-2H3,(H,41,44)(H,42,43)(H,45,46).
What are the key properties of 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid has a molecular weight of 708.83 g/mol, XLogP of 8.16, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 58545942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).