(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C33H42FN3O2S — CID 59076695

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H42FN3O2S/c1-22(2)32(33(38)39)36(3)28-18-26(29(19-28)25-10-7-11-27(34)17-25)21-37-14-12-24(13-15-37)30-20-35-31(40-30)16-23-8-5-4-6-9-23/h4-11,17,20,22,24,26,28-29,32H,12-16,18-19,21H2,1-3H3,(H,38,39)/t26-,28+,29-,32-/m1/s1
InChIKeyIXXUNVSNYYXSEA-FTWHEKFWSA-N
MW563.78 g/mol
LogP6.66
Rot. Bonds10

About (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 59076695) has the molecular formula C33H42FN3O2S and a molecular weight of 563.78 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID59076695
Molecular FormulaC33H42FN3O2S
Molecular Weight563.78 g/mol
Exact Mass563.30
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H42FN3O2S/c1-22(2)32(33(38)39)36(3)28-18-26(29(19-28)25-10-7-11-27(34)17-25)21-37-14-12-24(13-15-37)30-20-35-31(40-30)16-23-8-5-4-6-9-23/h4-11,17,20,22,24,26,28-29,32H,12-16,18-19,21H2,1-3H3,(H,38,39)/t26-,28+,29-,32-/m1/s1
InChIKeyIXXUNVSNYYXSEA-FTWHEKFWSA-N
XLogP6.66
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic 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-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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 59076695) is (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(C)[C@H]1C[C@H](CN2CCC(c3cnc(Cc4ccccc4)s3)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is IXXUNVSNYYXSEA-FTWHEKFWSA-N. The full InChI is InChI=1S/C33H42FN3O2S/c1-22(2)32(33(38)39)36(3)28-18-26(29(19-28)25-10-7-11-27(34)17-25)21-37-14-12-24(13-15-37)30-20-35-31(40-30)16-23-8-5-4-6-9-23/h4-11,17,20,22,24,26,28-29,32H,12-16,18-19,21H2,1-3H3,(H,38,39)/t26-,28+,29-,32-/m1/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 563.78 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).