3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

C30H42N2O2S — CID 21180676

IUPAC3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccccc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H42N2O2S/c33-30(34)29(18-25-10-5-11-25)32-20-27(28(21-32)26-14-17-35-22-26)19-31-15-12-24(13-16-31)9-4-8-23-6-2-1-3-7-23/h1-3,6-7,14,17,22,24-25,27-29H,4-5,8-13,15-16,18-21H2,(H,33,34)
InChIKeyGZHNYJAPQQJCON-UHFFFAOYSA-N
MW494.75 g/mol
LogP6.14
Rot. Bonds11

About 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 21180676) has the molecular formula C30H42N2O2S and a molecular weight of 494.75 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
PubChem CID21180676
Molecular FormulaC30H42N2O2S
Molecular Weight494.75 g/mol
Exact Mass494.30
IUPAC Name3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccccc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H42N2O2S/c33-30(34)29(18-25-10-5-11-25)32-20-27(28(21-32)26-14-17-35-22-26)19-31-15-12-24(13-16-31)9-4-8-23-6-2-1-3-7-23/h1-3,6-7,14,17,22,24-25,27-29H,4-5,8-13,15-16,18-21H2,(H,33,34)
InChIKeyGZHNYJAPQQJCON-UHFFFAOYSA-N
XLogP6.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180797
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616
3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180697
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20672349
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672642
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (CID 21180676) is 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccccc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The InChIKey is GZHNYJAPQQJCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O2S/c33-30(34)29(18-25-10-5-11-25)32-20-27(28(21-32)26-14-17-35-22-26)19-31-15-12-24(13-16-31)9-4-8-23-6-2-1-3-7-23/h1-3,6-7,14,17,22,24-25,27-29H,4-5,8-13,15-16,18-21H2,(H,33,34).
What are the key properties of 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 494.75 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21180676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).