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

C31H28N4O5 — CID 10744911

IUPAC3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H28N4O5/c1-35(31-34-26-9-5-6-10-28(26)40-31)17-18-39-23-13-11-21(12-14-23)19-27(30(37)38)33-25-15-16-32-20-24(25)29(36)22-7-3-2-4-8-22/h2-16,20,27H,17-19H2,1H3,(H,32,33)(H,37,38)
InChIKeyGIVAHXDXIGPVBU-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.08
Rot. Bonds12

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

3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid (PubChem CID 10744911) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid
PubChem CID10744911
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid
SMILESCN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C31H28N4O5/c1-35(31-34-26-9-5-6-10-28(26)40-31)17-18-39-23-13-11-21(12-14-23)19-27(30(37)38)33-25-15-16-32-20-24(25)29(36)22-7-3-2-4-8-22/h2-16,20,27H,17-19H2,1H3,(H,32,33)(H,37,38)
InChIKeyGIVAHXDXIGPVBU-UHFFFAOYSA-N
XLogP5.08
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(3-benzoyl-4-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid (CID 10744911) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid?
The InChIKey is GIVAHXDXIGPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-35(31-34-26-9-5-6-10-28(26)40-31)17-18-39-23-13-11-21(12-14-23)19-27(30(37)38)33-25-15-16-32-20-24(25)29(36)22-7-3-2-4-8-22/h2-16,20,27H,17-19H2,1H3,(H,32,33)(H,37,38).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[(3-benzoyl-4-pyridinyl)amino]propanoic acid has a molecular weight of 536.59 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3-benzoyl-4-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 10744911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).