3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid

C28H37N3O5 — CID 19104208

IUPAC3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIInChI=1S/C28H37N3O5/c32-25(33)16-15-21-12-4-5-13-22(21)28(35)31-18-8-14-24(31)27-30-23(19-36-27)26(34)29-17-7-6-11-20-9-2-1-3-10-20/h4-5,12-13,19-20,24H,1-3,6-11,14-18H2,(H,29,34)(H,32,33)
InChIKeyIZLGUGWIRIQFCF-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.15
Rot. Bonds11

About 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid

3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid (PubChem CID 19104208) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid
PubChem CID19104208
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1
InChIInChI=1S/C28H37N3O5/c32-25(33)16-15-21-12-4-5-13-22(21)28(35)31-18-8-14-24(31)27-30-23(19-36-27)26(34)29-17-7-6-11-20-9-2-1-3-10-20/h4-5,12-13,19-20,24H,1-3,6-11,14-18H2,(H,29,34)(H,32,33)
InChIKeyIZLGUGWIRIQFCF-UHFFFAOYSA-N
XLogP5.15
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid (CID 19104208) is 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)N1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1.
What is the InChIKey of 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid?
The InChIKey is IZLGUGWIRIQFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c32-25(33)16-15-21-12-4-5-13-22(21)28(35)31-18-8-14-24(31)27-30-23(19-36-27)26(34)29-17-7-6-11-20-9-2-1-3-10-20/h4-5,12-13,19-20,24H,1-3,6-11,14-18H2,(H,29,34)(H,32,33).
What are the key properties of 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid?
3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidine-1-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 19104208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).