3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C34H41F2N3O2S — CID 142020864

IUPAC3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN(C(CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C34H41F2N3O2S/c1-22-33(42-32(37-22)17-24-8-10-28(35)11-9-24)25-12-14-38(15-13-25)19-27-20-39(31(34(40)41)16-23-4-2-5-23)21-30(27)26-6-3-7-29(36)18-26/h3,6-11,18,23,25,27,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41)/t27-,30?,31?/m0/s1
InChIKeyAKDYUKHRSVFGFY-OCHSWLLGSA-N
MW593.78 g/mol
LogP6.86
Rot. Bonds10

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

3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 142020864) has the molecular formula C34H41F2N3O2S and a molecular weight of 593.78 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID142020864
Molecular FormulaC34H41F2N3O2S
Molecular Weight593.78 g/mol
Exact Mass593.29
IUPAC Name3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN(C(CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C34H41F2N3O2S/c1-22-33(42-32(37-22)17-24-8-10-28(35)11-9-24)25-12-14-38(15-13-25)19-27-20-39(31(34(40)41)16-23-4-2-5-23)21-30(27)26-6-3-7-29(36)18-26/h3,6-11,18,23,25,27,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41)/t27-,30?,31?/m0/s1
InChIKeyAKDYUKHRSVFGFY-OCHSWLLGSA-N
XLogP6.86
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 142020864) is 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN(C(CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is AKDYUKHRSVFGFY-OCHSWLLGSA-N. The full InChI is InChI=1S/C34H41F2N3O2S/c1-22-33(42-32(37-22)17-24-8-10-28(35)11-9-24)25-12-14-38(15-13-25)19-27-20-39(31(34(40)41)16-23-4-2-5-23)21-30(27)26-6-3-7-29(36)18-26/h3,6-11,18,23,25,27,30-31H,2,4-5,12-17,19-21H2,1H3,(H,40,41)/t27-,30?,31?/m0/s1.
What are the key properties of 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 593.78 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142020864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).