3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid

C31H33N3O5 — CID 10768484

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H33N3O5/c1-34(31-33-26-12-6-7-13-28(26)39-31)18-19-38-23-16-14-21(15-17-23)20-27(30(36)37)32-25-11-5-4-10-24(25)29(35)22-8-2-3-9-22/h4-7,10-17,22,27,32H,2-3,8-9,18-20H2,1H3,(H,36,37)
InChIKeyZRLJPCMXZJHLDP-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.82
Rot. Bonds12

About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid (PubChem CID 10768484) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid
PubChem CID10768484
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H33N3O5/c1-34(31-33-26-12-6-7-13-28(26)39-31)18-19-38-23-16-14-21(15-17-23)20-27(30(36)37)32-25-11-5-4-10-24(25)29(35)22-8-2-3-9-22/h4-7,10-17,22,27,32H,2-3,8-9,18-20H2,1H3,(H,36,37)
InChIKeyZRLJPCMXZJHLDP-UHFFFAOYSA-N
XLogP5.82
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid (CID 10768484) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid?
The InChIKey is ZRLJPCMXZJHLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-34(31-33-26-12-6-7-13-28(26)39-31)18-19-38-23-16-14-21(15-17-23)20-27(30(36)37)32-25-11-5-4-10-24(25)29(35)22-8-2-3-9-22/h4-7,10-17,22,27,32H,2-3,8-9,18-20H2,1H3,(H,36,37).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid has a molecular weight of 527.62 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cyclopentanecarbonyl)anilino]propanoic acid is sourced from PubChem (CID 10768484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).