[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

C34H40N2O7 — CID 58545756

IUPAC[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C34H40N2O7/c1-5-6-7-8-9-19-42-29-16-14-26(15-17-29)34(40)43-31-18-13-25(21-32(31)41-4)20-30(23(2)37)36-33(39)27-11-10-12-28(22-27)35-24(3)38/h10-18,21-22,30H,5-9,19-20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyPJWJMSDJNIGSJC-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.15
Rot. Bonds16

About [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate

[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (PubChem CID 58545756) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
PubChem CID58545756
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C34H40N2O7/c1-5-6-7-8-9-19-42-29-16-14-26(15-17-29)34(40)43-31-18-13-25(21-32(31)41-4)20-30(23(2)37)36-33(39)27-11-10-12-28(22-27)35-24(3)38/h10-18,21-22,30H,5-9,19-20H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyPJWJMSDJNIGSJC-UHFFFAOYSA-N
XLogP6.15
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.15
H-Bond Donors ≤ 52
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
[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-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817
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-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
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
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-(2-methylpropanoylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(propanoylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 161059212
[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545604

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate (CID 58545756) is [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(C)=O)cc2OC)cc1.
What is the InChIKey of [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?
The InChIKey is PJWJMSDJNIGSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-5-6-7-8-9-19-42-29-16-14-26(15-17-29)34(40)43-31-18-13-25(21-32(31)41-4)20-30(23(2)37)36-33(39)27-11-10-12-28(22-27)35-24(3)38/h10-18,21-22,30H,5-9,19-20H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate?
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate has a molecular weight of 588.70 g/mol, XLogP of 6.15, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate is sourced from PubChem (CID 58545756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).