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

C35H43F2N3O2S — CID 142020805

IUPAC(2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H43F2N3O2S/c1-2-31-34(43-33(38-31)18-24-9-11-28(36)12-10-24)25-13-15-39(16-14-25)20-27-21-40(32(35(41)42)17-23-5-3-6-23)22-30(27)26-7-4-8-29(37)19-26/h4,7-12,19,23,25,27,30,32H,2-3,5-6,13-18,20-22H2,1H3,(H,41,42)/t27-,30?,32+/m0/s1
InChIKeyQNLGFRCLQJTLMV-YGEBTJGJSA-N
MW607.81 g/mol
LogP7.11
Rot. Bonds11

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

(2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 142020805) has the molecular formula C35H43F2N3O2S and a molecular weight of 607.81 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID142020805
Molecular FormulaC35H43F2N3O2S
Molecular Weight607.81 g/mol
Exact Mass607.30
IUPAC Name(2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C35H43F2N3O2S/c1-2-31-34(43-33(38-31)18-24-9-11-28(36)12-10-24)25-13-15-39(16-14-25)20-27-21-40(32(35(41)42)17-23-5-3-6-23)22-30(27)26-7-4-8-29(37)19-26/h4,7-12,19,23,25,27,30,32H,2-3,5-6,13-18,20-22H2,1H3,(H,41,42)/t27-,30?,32+/m0/s1
InChIKeyQNLGFRCLQJTLMV-YGEBTJGJSA-N
XLogP7.11
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.81
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 142020805) is (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is QNLGFRCLQJTLMV-YGEBTJGJSA-N. The full InChI is InChI=1S/C35H43F2N3O2S/c1-2-31-34(43-33(38-31)18-24-9-11-28(36)12-10-24)25-13-15-39(16-14-25)20-27-21-40(32(35(41)42)17-23-5-3-6-23)22-30(27)26-7-4-8-29(37)19-26/h4,7-12,19,23,25,27,30,32H,2-3,5-6,13-18,20-22H2,1H3,(H,41,42)/t27-,30?,32+/m0/s1.
What are the key properties of (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 607.81 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-[(3S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).