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

C33H41F2N3O2S — CID 59959122

IUPAC(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4F)s3)CC2)c1
InChIInChI=1S/C33H41F2N3O2S/c1-21-6-5-7-23(14-21)27-20-38(31(32(39)40)33(2,3)4)19-25(27)18-37-12-10-22(11-13-37)29-17-36-30(41-29)15-24-8-9-26(34)16-28(24)35/h5-9,14,16-17,22,25,27,31H,10-13,15,18-20H2,1-4H3,(H,39,40)/t25-,27+,31-/m0/s1
InChIKeyWXLYVMSQTYYONP-BVPGVAIFSA-N
MW581.77 g/mol
LogP6.71
Rot. Bonds8

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

(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 59959122) has the molecular formula C33H41F2N3O2S and a molecular weight of 581.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID59959122
Molecular FormulaC33H41F2N3O2S
Molecular Weight581.77 g/mol
Exact Mass581.29
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4F)s3)CC2)c1
InChIInChI=1S/C33H41F2N3O2S/c1-21-6-5-7-23(14-21)27-20-38(31(32(39)40)33(2,3)4)19-25(27)18-37-12-10-22(11-13-37)29-17-36-30(41-29)15-24-8-9-26(34)16-28(24)35/h5-9,14,16-17,22,25,27,31H,10-13,15,18-20H2,1-4H3,(H,39,40)/t25-,27+,31-/m0/s1
InChIKeyWXLYVMSQTYYONP-BVPGVAIFSA-N
XLogP6.71
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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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)-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)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 59959122) is (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4F)s3)CC2)c1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is WXLYVMSQTYYONP-BVPGVAIFSA-N. The full InChI is InChI=1S/C33H41F2N3O2S/c1-21-6-5-7-23(14-21)27-20-38(31(32(39)40)33(2,3)4)19-25(27)18-37-12-10-22(11-13-37)29-17-36-30(41-29)15-24-8-9-26(34)16-28(24)35/h5-9,14,16-17,22,25,27,31H,10-13,15,18-20H2,1-4H3,(H,39,40)/t25-,27+,31-/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 581.77 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 59959122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).