3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid

C26H26ClN3O6 — CID 19104232

IUPAC3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N1CC(O)CC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIInChI=1S/C26H26ClN3O6/c27-18-8-5-16(6-9-18)11-12-28-24(34)21-15-36-25(29-21)22-13-19(31)14-30(22)26(35)20-4-2-1-3-17(20)7-10-23(32)33/h1-6,8-9,15,19,22,31H,7,10-14H2,(H,28,34)(H,32,33)
InChIKeyZNEGDBGQEWPNKE-UHFFFAOYSA-N
MW511.96 g/mol
LogP3.27
Rot. Bonds9

About 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid

3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid (PubChem CID 19104232) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid
PubChem CID19104232
Molecular FormulaC26H26ClN3O6
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Name3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N1CC(O)CC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIInChI=1S/C26H26ClN3O6/c27-18-8-5-16(6-9-18)11-12-28-24(34)21-15-36-25(29-21)22-13-19(31)14-30(22)26(35)20-4-2-1-3-17(20)7-10-23(32)33/h1-6,8-9,15,19,22,31H,7,10-14H2,(H,28,34)(H,32,33)
InChIKeyZNEGDBGQEWPNKE-UHFFFAOYSA-N
XLogP3.27
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1S,2R,3S,4R)-3-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 57209333
2-amino-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
CID 110852301
(Z)-6-[(1S,2R,3S,4R)-3-[4-[4-(4-chlorophenyl)butylcarbamoyl]-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-4-enoic acid
CID 67820575
N-[2-(4-chlorophenyl)ethyl]-2-(furan-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 90515222
1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 128994638
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
3-[2-[[(2R,3S)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid
CID 11973089
(2S,4S)-4-hydroxy-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 104547992
4-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 177345116
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid (CID 19104232) is 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)N1CC(O)CC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1.
What is the InChIKey of 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid?
The InChIKey is ZNEGDBGQEWPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c27-18-8-5-16(6-9-18)11-12-28-24(34)21-15-36-25(29-21)22-13-19(31)14-30(22)26(35)20-4-2-1-3-17(20)7-10-23(32)33/h1-6,8-9,15,19,22,31H,7,10-14H2,(H,28,34)(H,32,33).
What are the key properties of 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid?
3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid has a molecular weight of 511.96 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-1,3-oxazol-2-yl]-4-hydroxypyrrolidine-1-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 19104232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).