3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid

C26H28ClN3O5 — CID 22660233

IUPAC3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCCC1(C(=O)NC(Cc2ccc(NC(=O)c3cc(C#N)ccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H28ClN3O5/c1-35-13-12-26(10-2-3-11-26)25(34)30-22(24(32)33)15-17-4-7-19(8-5-17)29-23(31)20-14-18(16-28)6-9-21(20)27/h4-9,14,22H,2-3,10-13,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyVSWMKOMBRGBRNG-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.17
Rot. Bonds10

About 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid

3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 22660233) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID22660233
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCCC1(C(=O)NC(Cc2ccc(NC(=O)c3cc(C#N)ccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H28ClN3O5/c1-35-13-12-26(10-2-3-11-26)25(34)30-22(24(32)33)15-17-4-7-19(8-5-17)29-23(31)20-14-18(16-28)6-9-21(20)27/h4-9,14,22H,2-3,10-13,15H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyVSWMKOMBRGBRNG-UHFFFAOYSA-N
XLogP4.17
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid (CID 22660233) is 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid is COCCC1(C(=O)NC(Cc2ccc(NC(=O)c3cc(C#N)ccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is VSWMKOMBRGBRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-35-13-12-26(10-2-3-11-26)25(34)30-22(24(32)33)15-17-4-7-19(8-5-17)29-23(31)20-14-18(16-28)6-9-21(20)27/h4-9,14,22H,2-3,10-13,15H2,1H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 497.98 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 22660233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).