(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

C34H42FN3O2S — CID 59959119

About (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

(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 (PubChem CID 59959119) has the molecular formula C34H42FN3O2S and a molecular weight of 575.79 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59959119
• Molecular Formula: C34H42FN3O2S
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.30
• IUPAC Name: (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
• SMILES: CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C34H42FN3O2S/c1-2-30-33(41-32(36-30)18-23-7-4-3-5-8-23)25-13-15-37(16-14-25)20-27-21-38(31(34(39)40)17-24-11-12-24)22-29(27)26-9-6-10-28(35)19-26/h3-10,19,24-25,27,29,31H,2,11-18,20-22H2,1H3,(H,39,40)/t27-,29+,31+/m0/s1
• InChIKey: KWKJEMFINQHPRF-GKFGNYHGSA-N
• XLogP: 6.58
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	6.58
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-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCc1nc(Cc2ccccc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of (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?

The InChIKey is KWKJEMFINQHPRF-GKFGNYHGSA-N. The full InChI is InChI=1S/C34H42FN3O2S/c1-2-30-33(41-32(36-30)18-23-7-4-3-5-8-23)25-13-15-37(16-14-25)20-27-21-38(31(34(39)40)17-24-11-12-24)22-29(27)26-9-6-10-28(35)19-26/h3-10,19,24-25,27,29,31H,2,11-18,20-22H2,1H3,(H,39,40)/t27-,29+,31+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 575.79 g/mol, XLogP of 6.58, 11 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-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 59959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).