3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid

C40H44N2O9 — CID 54765070

IUPAC3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)[C@H](OC)c4ccccc4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C40H44N2O9/c1-4-5-6-7-11-24-50-32-21-17-30(18-22-32)40(47)51-34-23-14-27(26-35(34)48-2)25-33(39(45)46)42-37(43)29-15-19-31(20-16-29)41-38(44)36(49-3)28-12-9-8-10-13-28/h8-10,12-23,26,33,36H,4-7,11,24-25H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/t33?,36-/m1/s1
InChIKeyRFSUVFAIYXYQFQ-QMGHSOKHSA-N
MW696.80 g/mol
LogP7.02
Rot. Bonds19

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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 54765070) has the molecular formula C40H44N2O9 and a molecular weight of 696.80 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
PubChem CID54765070
Molecular FormulaC40H44N2O9
Molecular Weight696.80 g/mol
Exact Mass696.30
IUPAC Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)[C@H](OC)c4ccccc4)cc3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C40H44N2O9/c1-4-5-6-7-11-24-50-32-21-17-30(18-22-32)40(47)51-34-23-14-27(26-35(34)48-2)25-33(39(45)46)42-37(43)29-15-19-31(20-16-29)41-38(44)36(49-3)28-12-9-8-10-13-28/h8-10,12-23,26,33,36H,4-7,11,24-25H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/t33?,36-/m1/s1
InChIKeyRFSUVFAIYXYQFQ-QMGHSOKHSA-N
XLogP7.02
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 57.02
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'}

Analyze 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxybenzoyl)amino]propanoic acid
CID 54764892
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
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-(1H-imidazole-5-carbonylamino)benzoyl]amino]propanoic acid
CID 58546089
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125
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
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
[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 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid (CID 54765070) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)[C@H](OC)c4ccccc4)cc3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is RFSUVFAIYXYQFQ-QMGHSOKHSA-N. The full InChI is InChI=1S/C40H44N2O9/c1-4-5-6-7-11-24-50-32-21-17-30(18-22-32)40(47)51-34-23-14-27(26-35(34)48-2)25-33(39(45)46)42-37(43)29-15-19-31(20-16-29)41-38(44)36(49-3)28-12-9-8-10-13-28/h8-10,12-23,26,33,36H,4-7,11,24-25H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/t33?,36-/m1/s1.
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 696.80 g/mol, XLogP of 7.02, 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-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 54765070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).