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

C33H41FN4O2S — CID 59959184

IUPAC(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H41FN4O2S/c1-2-29-32(41-31(36-29)17-23-8-12-35-13-9-23)24-10-14-37(15-11-24)19-26-20-38(30(33(39)40)16-22-6-7-22)21-28(26)25-4-3-5-27(34)18-25/h3-5,8-9,12-13,18,22,24,26,28,30H,2,6-7,10-11,14-17,19-21H2,1H3,(H,39,40)/t26-,28+,30+/m0/s1
InChIKeyYRSVSQKCHMMWKZ-CVXIRMMQSA-N
MW576.78 g/mol
LogP5.98
Rot. Bonds11

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

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59959184) has the molecular formula C33H41FN4O2S and a molecular weight of 576.78 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID59959184
Molecular FormulaC33H41FN4O2S
Molecular Weight576.78 g/mol
Exact Mass576.29
IUPAC Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H41FN4O2S/c1-2-29-32(41-31(36-29)17-23-8-12-35-13-9-23)24-10-14-37(15-11-24)19-26-20-38(30(33(39)40)16-22-6-7-22)21-28(26)25-4-3-5-27(34)18-25/h3-5,8-9,12-13,18,22,24,26,28,30H,2,6-7,10-11,14-17,19-21H2,1H3,(H,39,40)/t26-,28+,30+/m0/s1
InChIKeyYRSVSQKCHMMWKZ-CVXIRMMQSA-N
XLogP5.98
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-cyclopropylpropanoic acid
CID 3010273
2-{(S)-3-[4-(2-Benzyl-thiazol-5-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-cyclopropyl-propionic acid
CID 44342962
(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
(2S)-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 20664098
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59958976
(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59958978
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959018
(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
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
CID 59959119
(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
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59959157

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 59959184) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-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-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is CCc1nc(Cc2ccncc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is YRSVSQKCHMMWKZ-CVXIRMMQSA-N. The full InChI is InChI=1S/C33H41FN4O2S/c1-2-29-32(41-31(36-29)17-23-8-12-35-13-9-23)24-10-14-37(15-11-24)19-26-20-38(30(33(39)40)16-22-6-7-22)21-28(26)25-4-3-5-27(34)18-25/h3-5,8-9,12-13,18,22,24,26,28,30H,2,6-7,10-11,14-17,19-21H2,1H3,(H,39,40)/t26-,28+,30+/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 576.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).