(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-methylbutanoic acid

C34H44FN3O2S — CID 59959095

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-methylbutanoic 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-methylbutanoic acid (PubChem CID 59959095) has the molecular formula C34H44FN3O2S and a molecular weight of 577.81 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-methylbutanoic 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-methylbutanoic acid
• PubChem CID: 59959095
• Molecular Formula: C34H44FN3O2S
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.31
• 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-methylbutanoic acid
• SMILES: CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(C)c2)CC1
• InChI: InChI=1S/C34H44FN3O2S/c1-5-30-33(41-31(36-30)18-24-9-11-28(35)12-10-24)25-13-15-37(16-14-25)19-27-20-38(32(22(2)3)34(39)40)21-29(27)26-8-6-7-23(4)17-26/h6-12,17,22,25,27,29,32H,5,13-16,18-21H2,1-4H3,(H,39,40)/t27-,29+,32+/m0/s1
• InChIKey: DZMLYIWAWWFCOH-RTKAOUNRSA-N
• XLogP: 6.75
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	6.75
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-methylbutanoic 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-methylbutanoic acid (CID 59959095) 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-methylbutanoic 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-methylbutanoic 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-methylbutanoic acid is CCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)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-methylbutanoic acid?

The InChIKey is DZMLYIWAWWFCOH-RTKAOUNRSA-N. The full InChI is InChI=1S/C34H44FN3O2S/c1-5-30-33(41-31(36-30)18-24-9-11-28(35)12-10-24)25-13-15-37(16-14-25)19-27-20-38(32(22(2)3)34(39)40)21-29(27)26-8-6-7-23(4)17-26/h6-12,17,22,25,27,29,32H,5,13-16,18-21H2,1-4H3,(H,39,40)/t27-,29+,32+/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-methylbutanoic 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-methylbutanoic acid has a molecular weight of 577.81 g/mol, XLogP of 6.75, 10 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-methylbutanoic acid is sourced from PubChem (CID 59959095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).