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

C34H40N2O9 — CID 58546075

IUPAC3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)COC)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C34H40N2O9/c1-4-5-6-7-8-18-44-27-15-13-24(14-16-27)34(41)45-29-17-12-23(20-30(29)43-3)19-28(33(39)40)36-32(38)25-10-9-11-26(21-25)35-31(37)22-42-2/h9-17,20-21,28H,4-8,18-19,22H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyKGALMCQCPQVDSD-UHFFFAOYSA-N
MW620.70 g/mol
LogP5.27
Rot. Bonds18

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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 58546075) has the molecular formula C34H40N2O9 and a molecular weight of 620.70 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
PubChem CID58546075
Molecular FormulaC34H40N2O9
Molecular Weight620.70 g/mol
Exact Mass620.27
IUPAC Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)COC)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C34H40N2O9/c1-4-5-6-7-8-18-44-27-15-13-24(14-16-27)34(41)45-29-17-12-23(20-30(29)43-3)19-28(33(39)40)36-32(38)25-10-9-11-26(21-25)35-31(37)22-42-2/h9-17,20-21,28H,4-8,18-19,22H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyKGALMCQCPQVDSD-UHFFFAOYSA-N
XLogP5.27
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 55.27
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-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545671
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109
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-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
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
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070
[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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid (CID 58546075) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)COC)c3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is KGALMCQCPQVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O9/c1-4-5-6-7-8-18-44-27-15-13-24(14-16-27)34(41)45-29-17-12-23(20-30(29)43-3)19-28(33(39)40)36-32(38)25-10-9-11-26(21-25)35-31(37)22-42-2/h9-17,20-21,28H,4-8,18-19,22H2,1-3H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 620.70 g/mol, XLogP of 5.27, 18 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-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58546075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).