(2R)-3-cyclobutyl-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]propanoic acid

C36H46FN3O2S — CID 59959207

About (2R)-3-cyclobutyl-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]propanoic acid

(2R)-3-cyclobutyl-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]propanoic acid (PubChem CID 59959207) has the molecular formula C36H46FN3O2S and a molecular weight of 603.85 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-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]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-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]propanoic acid
• PubChem CID: 59959207
• Molecular Formula: C36H46FN3O2S
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.33
• IUPAC Name: (2R)-3-cyclobutyl-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]propanoic acid
• SMILES: CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1
• InChI: InChI=1S/C36H46FN3O2S/c1-3-32-35(43-34(38-32)20-26-10-12-30(37)13-11-26)27-14-16-39(17-15-27)21-29-22-40(33(36(41)42)19-25-7-5-8-25)23-31(29)28-9-4-6-24(2)18-28/h4,6,9-13,18,25,27,29,31,33H,3,5,7-8,14-17,19-23H2,1-2H3,(H,41,42)/t29-,31+,33+/m0/s1
• InChIKey: UEOBYLNXJHWXLR-KCTCJIHVSA-N
• XLogP: 7.28
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-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]propanoic acid?

The IUPAC name of (2R)-3-cyclobutyl-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]propanoic acid (CID 59959207) is (2R)-3-cyclobutyl-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]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-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]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-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]propanoic acid is CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(C)c2)CC1.

What is the InChIKey of (2R)-3-cyclobutyl-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]propanoic acid?

The InChIKey is UEOBYLNXJHWXLR-KCTCJIHVSA-N. The full InChI is InChI=1S/C36H46FN3O2S/c1-3-32-35(43-34(38-32)20-26-10-12-30(37)13-11-26)27-14-16-39(17-15-27)21-29-22-40(33(36(41)42)19-25-7-5-8-25)23-31(29)28-9-4-6-24(2)18-28/h4,6,9-13,18,25,27,29,31,33H,3,5,7-8,14-17,19-23H2,1-2H3,(H,41,42)/t29-,31+,33+/m0/s1.

What are the key properties of (2R)-3-cyclobutyl-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]propanoic acid?

(2R)-3-cyclobutyl-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]propanoic acid has a molecular weight of 603.85 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-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]propanoic acid is sourced from PubChem (CID 59959207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).