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

C35H44FN3O2S — CID 59959239

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59959239) has the molecular formula C35H44FN3O2S and a molecular weight of 589.82 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59959239
• Molecular Formula: C35H44FN3O2S
• Molecular Weight: 589.82 g/mol
• Exact Mass: 589.31
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3sc(Cc4ccc(F)cc4)nc3C)CC2)c1
• InChI: InChI=1S/C35H44FN3O2S/c1-23-5-3-8-28(17-23)31-22-39(32(35(40)41)18-25-6-4-7-25)21-29(31)20-38-15-13-27(14-16-38)34-24(2)37-33(42-34)19-26-9-11-30(36)12-10-26/h3,5,8-12,17,25,27,29,31-32H,4,6-7,13-16,18-22H2,1-2H3,(H,40,41)/t29-,31+,32+/m0/s1
• InChIKey: LCEUHWIITCWXCK-JIZBBPSKSA-N
• XLogP: 7.03
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.82
LogP ≤ 5	7.03
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-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 59959239) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3sc(Cc4ccc(F)cc4)nc3C)CC2)c1.

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

The InChIKey is LCEUHWIITCWXCK-JIZBBPSKSA-N. The full InChI is InChI=1S/C35H44FN3O2S/c1-23-5-3-8-28(17-23)31-22-39(32(35(40)41)18-25-6-4-7-25)21-29(31)20-38-15-13-27(14-16-38)34-24(2)37-33(42-34)19-26-9-11-30(36)12-10-26/h3,5,8-12,17,25,27,29,31-32H,4,6-7,13-16,18-22H2,1-2H3,(H,40,41)/t29-,31+,32+/m0/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 589.82 g/mol, XLogP of 7.03, 10 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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59959239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).