4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid

C30H43N3O5 — CID 70896382

IUPAC4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
SMILESCOc1ccc(CCCC(=O)O)c(CN2CCCC2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C30H43N3O5/c1-37-25-16-15-23(12-7-14-28(34)35)24(19-25)20-33-18-8-13-27(33)30-32-26(21-38-30)29(36)31-17-6-5-11-22-9-3-2-4-10-22/h15-16,19,21-22,27H,2-14,17-18,20H2,1H3,(H,31,36)(H,34,35)
InChIKeyIUOVAJRYUFPDSI-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.91
Rot. Bonds14

About 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid

4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid (PubChem CID 70896382) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
PubChem CID70896382
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Name4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid
SMILESCOc1ccc(CCCC(=O)O)c(CN2CCCC2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C30H43N3O5/c1-37-25-16-15-23(12-7-14-28(34)35)24(19-25)20-33-18-8-13-27(33)30-32-26(21-38-30)29(36)31-17-6-5-11-22-9-3-2-4-10-22/h15-16,19,21-22,27H,2-14,17-18,20H2,1H3,(H,31,36)(H,34,35)
InChIKeyIUOVAJRYUFPDSI-UHFFFAOYSA-N
XLogP5.91
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(propan-2-ylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 70675100
3-[6-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-1,3-benzodioxol-5-yl]propanoic acid
CID 66822726
3-[2-[[(2S)-2-[4-(6-cyclohexylhexanoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]-N-methylsulfonylpropanamide
CID 160655427
2-[1-[[2-[3-(3-fluoropropylsulfonylamino)-3-oxopropyl]-5-methoxyphenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
CID 70896649
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
methyl 3-[2-[[(1S,2S)-2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]cyclopentyl]methyl]phenyl]propanoate
CID 139618312
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[3-(methanesulfonamido)-3-oxopropyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 10438303
2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
CID 46940294
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 10370015

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid?
The IUPAC name of 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid (CID 70896382) is 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid?
The canonical SMILES for 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid is COc1ccc(CCCC(=O)O)c(CN2CCCC2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1.
What is the InChIKey of 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid?
The InChIKey is IUOVAJRYUFPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-37-25-16-15-23(12-7-14-28(34)35)24(19-25)20-33-18-8-13-27(33)30-32-26(21-38-30)29(36)31-17-6-5-11-22-9-3-2-4-10-22/h15-16,19,21-22,27H,2-14,17-18,20H2,1H3,(H,31,36)(H,34,35).
What are the key properties of 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid?
4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid has a molecular weight of 525.69 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]pyrrolidin-1-yl]methyl]-4-methoxyphenyl]butanoic acid is sourced from PubChem (CID 70896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).