[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

C37H40N2O7S — CID 58545794

IUPAC[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C37H40N2O7S/c1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyJSTMJTMUAYIFJY-UHFFFAOYSA-N
MW656.80 g/mol
LogP7.51
Rot. Bonds17

About [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 58545794) has the molecular formula C37H40N2O7S and a molecular weight of 656.80 g/mol. Its IUPAC name is [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
PubChem CID58545794
Molecular FormulaC37H40N2O7S
Molecular Weight656.80 g/mol
Exact Mass656.26
IUPAC Name[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C37H40N2O7S/c1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyJSTMJTMUAYIFJY-UHFFFAOYSA-N
XLogP7.51
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
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-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
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-[(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-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109
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
[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545604
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 159289416

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (CID 58545794) is [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The InChIKey is JSTMJTMUAYIFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O7S/c1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate has a molecular weight of 656.80 g/mol, XLogP of 7.51, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).