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

C35H46FN3O2S — CID 59959071

About (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 59959071) has the molecular formula C35H46FN3O2S and a molecular weight of 591.84 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 59959071
• Molecular Formula: C35H46FN3O2S
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.33
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
• SMILES: CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1
• InChI: InChI=1S/C35H46FN3O2S/c1-6-30-32(42-31(37-30)19-24-10-12-28(36)13-11-24)25-14-16-38(17-15-25)20-27-21-39(33(34(40)41)35(3,4)5)22-29(27)26-9-7-8-23(2)18-26/h7-13,18,25,27,29,33H,6,14-17,19-22H2,1-5H3,(H,40,41)/t27-,29+,33-/m0/s1
• InChIKey: BFHJEJAFGMQUMA-UFPFOHJASA-N
• XLogP: 7.14
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 59959071) is (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(C)c2)CC1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?

The InChIKey is BFHJEJAFGMQUMA-UFPFOHJASA-N. The full InChI is InChI=1S/C35H46FN3O2S/c1-6-30-32(42-31(37-30)19-24-10-12-28(36)13-11-24)25-14-16-38(17-15-25)20-27-21-39(33(34(40)41)35(3,4)5)22-29(27)26-9-7-8-23(2)18-26/h7-13,18,25,27,29,33H,6,14-17,19-22H2,1-5H3,(H,40,41)/t27-,29+,33-/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)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-[4-ethyl-2-[(4-fluorophenyl)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 591.84 g/mol, XLogP of 7.14, 9 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-[4-ethyl-2-[(4-fluorophenyl)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 59959071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).