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

C34H40N2O8 — CID 58545968

IUPAC3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)CC)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C34H40N2O8/c1-4-6-7-8-9-19-43-27-16-14-24(15-17-27)34(41)44-29-18-13-23(21-30(29)42-3)20-28(33(39)40)36-32(38)25-11-10-12-26(22-25)35-31(37)5-2/h10-18,21-22,28H,4-9,19-20H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyWZIBWSVUMZQMQS-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.04
Rot. Bonds17

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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid (PubChem CID 58545968) has the molecular formula C34H40N2O8 and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
PubChem CID58545968
Molecular FormulaC34H40N2O8
Molecular Weight604.70 g/mol
Exact Mass604.28
IUPAC Name3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)CC)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C34H40N2O8/c1-4-6-7-8-9-19-43-27-16-14-24(15-17-27)34(41)44-29-18-13-23(21-30(29)42-3)20-28(33(39)40)36-32(38)25-11-10-12-26(22-25)35-31(37)5-2/h10-18,21-22,28H,4-9,19-20H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)
InChIKeyWZIBWSVUMZQMQS-UHFFFAOYSA-N
XLogP6.04
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.04
H-Bond Donors ≤ 53
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

3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
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
[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-[(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-[[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-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid (CID 58545968) is 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)CC)c3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is WZIBWSVUMZQMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O8/c1-4-6-7-8-9-19-43-27-16-14-24(15-17-27)34(41)44-29-18-13-23(21-30(29)42-3)20-28(33(39)40)36-32(38)25-11-10-12-26(22-25)35-31(37)5-2/h10-18,21-22,28H,4-9,19-20H2,1-3H3,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 604.70 g/mol, XLogP of 6.04, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 58545968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).