3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid

C35H36N2O6 — CID 69426192

IUPAC3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C35H36N2O6/c1-36(24-25-11-5-4-6-12-25)34(40)30-15-9-7-13-28(30)29-14-8-10-16-31(29)35(41)37(22-20-33(38)39)21-19-26-23-27(42-2)17-18-32(26)43-3/h4-18,23H,19-22,24H2,1-3H3,(H,38,39)
InChIKeyWOEUCUPHXUICGR-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.80
Rot. Bonds13

About 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69426192) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid
PubChem CID69426192
Molecular FormulaC35H36N2O6
Molecular Weight580.68 g/mol
Exact Mass580.26
IUPAC Name3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C35H36N2O6/c1-36(24-25-11-5-4-6-12-25)34(40)30-15-9-7-13-28(30)29-14-8-10-16-31(29)35(41)37(22-20-33(38)39)21-19-26-23-27(42-2)17-18-32(26)43-3/h4-18,23H,19-22,24H2,1-3H3,(H,38,39)
InChIKeyWOEUCUPHXUICGR-UHFFFAOYSA-N
XLogP5.80
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid (CID 69426192) is 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid is COc1ccc(OC)c(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is WOEUCUPHXUICGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-36(24-25-11-5-4-6-12-25)34(40)30-15-9-7-13-28(30)29-14-8-10-16-31(29)35(41)37(22-20-33(38)39)21-19-26-23-27(42-2)17-18-32(26)43-3/h4-18,23H,19-22,24H2,1-3H3,(H,38,39).
What are the key properties of 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid?
3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 580.68 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69426192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).