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

C33H40FN3O2S — CID 59959050

IUPAC(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)c1
InChIInChI=1S/C33H40FN3O2S/c1-22-3-2-4-26(15-22)29-21-37(30(33(38)39)16-23-5-6-23)20-27(29)19-36-13-11-25(12-14-36)31-18-35-32(40-31)17-24-7-9-28(34)10-8-24/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,38,39)/t27-,29+,30+/m0/s1
InChIKeyZIABYMHYOSDFFU-GNSPLJBXSA-N
MW561.77 g/mol
LogP6.33
Rot. Bonds10

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

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59959050) has the molecular formula C33H40FN3O2S and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID59959050
Molecular FormulaC33H40FN3O2S
Molecular Weight561.77 g/mol
Exact Mass561.28
IUPAC Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)c1
InChIInChI=1S/C33H40FN3O2S/c1-22-3-2-4-26(15-22)29-21-37(30(33(38)39)16-23-5-6-23)20-27(29)19-36-13-11-25(12-14-36)31-18-35-32(40-31)17-24-7-9-28(34)10-8-24/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,38,39)/t27-,29+,30+/m0/s1
InChIKeyZIABYMHYOSDFFU-GNSPLJBXSA-N
XLogP6.33
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-3-cyclobutylpropanoic acid
CID 44565853
(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
3-[3-Fluoro-5-(2-fluoro-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533580

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 59959050) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)c1.
What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is ZIABYMHYOSDFFU-GNSPLJBXSA-N. The full InChI is InChI=1S/C33H40FN3O2S/c1-22-3-2-4-26(15-22)29-21-37(30(33(38)39)16-23-5-6-23)20-27(29)19-36-13-11-25(12-14-36)31-18-35-32(40-31)17-24-7-9-28(34)10-8-24/h2-4,7-10,15,18,23,25,27,29-30H,5-6,11-14,16-17,19-21H2,1H3,(H,38,39)/t27-,29+,30+/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 561.77 g/mol, XLogP of 6.33, 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-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).