(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C34H42FN3O2S — CID 142020854

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H42FN3O2S/c1-23-33(41-32(36-23)18-25-7-3-2-4-8-25)26-13-15-37(16-14-26)20-28-21-38(31(34(39)40)17-24-9-5-10-24)22-30(28)27-11-6-12-29(35)19-27/h2-4,6-8,11-12,19,24,26,28,30-31H,5,9-10,13-18,20-22H2,1H3,(H,39,40)/t28-,30+,31+/m0/s1
InChIKeyUFLWXBSQTGTDFP-FAOMPSFFSA-N
MW575.79 g/mol
LogP6.72
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 142020854) has the molecular formula C34H42FN3O2S and a molecular weight of 575.79 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID142020854
Molecular FormulaC34H42FN3O2S
Molecular Weight575.79 g/mol
Exact Mass575.30
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C34H42FN3O2S/c1-23-33(41-32(36-23)18-25-7-3-2-4-8-25)26-13-15-37(16-14-26)20-28-21-38(31(34(39)40)17-24-9-5-10-24)22-30(28)27-11-6-12-29(35)19-27/h2-4,6-8,11-12,19,24,26,28,30-31H,5,9-10,13-18,20-22H2,1H3,(H,39,40)/t28-,30+,31+/m0/s1
InChIKeyUFLWXBSQTGTDFP-FAOMPSFFSA-N
XLogP6.72
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 142020854) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is Cc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is UFLWXBSQTGTDFP-FAOMPSFFSA-N. The full InChI is InChI=1S/C34H42FN3O2S/c1-23-33(41-32(36-23)18-25-7-3-2-4-8-25)26-13-15-37(16-14-26)20-28-21-38(31(34(39)40)17-24-9-5-10-24)22-30(28)27-11-6-12-29(35)19-27/h2-4,6-8,11-12,19,24,26,28,30-31H,5,9-10,13-18,20-22H2,1H3,(H,39,40)/t28-,30+,31+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 575.79 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-methyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 142020854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).