(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C34H40F3N3O2S — CID 59959126

IUPAC(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1
InChIInChI=1S/C34H40F3N3O2S/c1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42)/t27-,29+,30+/m0/s1
InChIKeyGUWIOWCNZCCSHP-GNSPLJBXSA-N
MW611.77 g/mol
LogP7.21
Rot. Bonds10

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59959126) has the molecular formula C34H40F3N3O2S and a molecular weight of 611.77 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID59959126
Molecular FormulaC34H40F3N3O2S
Molecular Weight611.77 g/mol
Exact Mass611.28
IUPAC Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1
InChIInChI=1S/C34H40F3N3O2S/c1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42)/t27-,29+,30+/m0/s1
InChIKeyGUWIOWCNZCCSHP-GNSPLJBXSA-N
XLogP7.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]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

Related Compounds

(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-2-cyclohexylacetic acid
CID 3010264
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-thiazol-5-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutyl-propanoic acid
CID 3010278
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-thiazol-5-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 3010280
(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
CID 3010272
(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 3010273
(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-cyclobutylpropanoic acid
CID 3010274
(R)-2-((3S,4S)-3-((4-(5-benzylthiazol-2-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-2-cyclohexylacetic acid
CID 3010263
2-{(S)-3-[4-(2-Benzyl-thiazol-5-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-cyclobutyl-propionic acid
CID 44342961
2-{(S)-3-[4-(2-Benzyl-thiazol-5-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-cyclopropyl-propionic acid
CID 44342962
(R)-2-((3S,4S)-3-((4-(2-benzyl-4-ethylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-4-methylpentanoic acid
CID 44565854
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
CID 20664087
2-(S)-(3-(S)-((4-(2-Benzyl-4-ethyl-thiazol-5-yl)-piperidine-1-yl)methyl)-4-(S)-3-fluorophenylpyrrolidin-1-yl)-3-ethylvaleric acid
CID 20664097

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59959126) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(C(F)(F)F)cc4)s3)CC2)c1.
What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is GUWIOWCNZCCSHP-GNSPLJBXSA-N. The full InChI is InChI=1S/C34H40F3N3O2S/c1-22-3-2-4-26(15-22)29-21-40(30(33(41)42)16-23-5-6-23)20-27(29)19-39-13-11-25(12-14-39)31-18-38-32(43-31)17-24-7-9-28(10-8-24)34(35,36)37/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,41,42)/t27-,29+,30+/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 611.77 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).