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

C33H37N3O5 — CID 10840507

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C33H37N3O5/c1-36(33-35-28-14-8-9-15-30(28)41-33)20-21-40-25-18-16-23(17-19-25)22-29(32(38)39)34-27-13-7-6-12-26(27)31(37)24-10-4-2-3-5-11-24/h6-9,12-19,24,29,34H,2-5,10-11,20-22H2,1H3,(H,38,39)
InChIKeyLGYLPQDCGVFKFX-UHFFFAOYSA-N
MW555.68 g/mol
LogP6.60
Rot. Bonds12

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid (PubChem CID 10840507) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid
PubChem CID10840507
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C33H37N3O5/c1-36(33-35-28-14-8-9-15-30(28)41-33)20-21-40-25-18-16-23(17-19-25)22-29(32(38)39)34-27-13-7-6-12-26(27)31(37)24-10-4-2-3-5-11-24/h6-9,12-19,24,29,34H,2-5,10-11,20-22H2,1H3,(H,38,39)
InChIKeyLGYLPQDCGVFKFX-UHFFFAOYSA-N
XLogP6.60
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 56.60
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-(cycloheptanecarbonyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid (CID 10840507) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid?
The InChIKey is LGYLPQDCGVFKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-36(33-35-28-14-8-9-15-30(28)41-33)20-21-40-25-18-16-23(17-19-25)22-29(32(38)39)34-27-13-7-6-12-26(27)31(37)24-10-4-2-3-5-11-24/h6-9,12-19,24,29,34H,2-5,10-11,20-22H2,1H3,(H,38,39).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(cycloheptanecarbonyl)anilino]propanoic acid has a molecular weight of 555.68 g/mol, XLogP of 6.60, 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-(cycloheptanecarbonyl)anilino]propanoic acid is sourced from PubChem (CID 10840507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).