2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid

C34H36N2O5 — CID 58148858

IUPAC2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)CCc3ccccc3)c2)cn1
InChIInChI=1S/C34H36N2O5/c1-4-36(33(37)18-12-24-9-7-6-8-10-24)23-28-21-26(27-14-17-32(35-22-27)41-5-2)13-15-29(28)30-19-25(20-34(38)39)11-16-31(30)40-3/h6-11,13-17,19,21-22H,4-5,12,18,20,23H2,1-3H3,(H,38,39)
InChIKeyNGTWELPHRSZVBV-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.43
Rot. Bonds13

About 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid

2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148858) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148858
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)CCc3ccccc3)c2)cn1
InChIInChI=1S/C34H36N2O5/c1-4-36(33(37)18-12-24-9-7-6-8-10-24)23-28-21-26(27-14-17-32(35-22-27)41-5-2)13-15-29(28)30-19-25(20-34(38)39)11-16-31(30)40-3/h6-11,13-17,19,21-22H,4-5,12,18,20,23H2,1-3H3,(H,38,39)
InChIKeyNGTWELPHRSZVBV-UHFFFAOYSA-N
XLogP6.43
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid (CID 58148858) is 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)CCc3ccccc3)c2)cn1.
What is the InChIKey of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is NGTWELPHRSZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-4-36(33(37)18-12-24-9-7-6-8-10-24)23-28-21-26(27-14-17-32(35-22-27)41-5-2)13-15-29(28)30-19-25(20-34(38)39)11-16-31(30)40-3/h6-11,13-17,19,21-22H,4-5,12,18,20,23H2,1-3H3,(H,38,39).
What are the key properties of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 552.67 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl(3-phenylpropanoyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).