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

C32H38FN3O2S — CID 59958960

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

(2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 59958960) has the molecular formula C32H38FN3O2S and a molecular weight of 547.74 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59958960
• Molecular Formula: C32H38FN3O2S
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.27
• IUPAC Name: (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CCC1)N1CC(c2cccc(F)c2)[C@@H](CN2CCC(c3csc(-c4ccccc4)n3)CC2)C1
• InChI: InChI=1S/C32H38FN3O2S/c33-27-11-5-10-25(17-27)28-20-36(30(32(37)38)16-22-6-4-7-22)19-26(28)18-35-14-12-23(13-15-35)29-21-39-31(34-29)24-8-2-1-3-9-24/h1-3,5,8-11,17,21-23,26,28,30H,4,6-7,12-16,18-20H2,(H,37,38)/t26-,28?,30+/m0/s1
• InChIKey: QZQNWUCVEMDFDX-BENFCMLPSA-N
• XLogP: 6.49
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 59958960) is (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CCC1)N1CC(c2cccc(F)c2)[C@@H](CN2CCC(c3csc(-c4ccccc4)n3)CC2)C1.

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

The InChIKey is QZQNWUCVEMDFDX-BENFCMLPSA-N. The full InChI is InChI=1S/C32H38FN3O2S/c33-27-11-5-10-25(17-27)28-20-36(30(32(37)38)16-22-6-4-7-22)19-26(28)18-35-14-12-23(13-15-35)29-21-39-31(34-29)24-8-2-1-3-9-24/h1-3,5,8-11,17,21-23,26,28,30H,4,6-7,12-16,18-20H2,(H,37,38)/t26-,28?,30+/m0/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 547.74 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(4S)-3-(3-fluorophenyl)-4-[[4-(2-phenyl-1,3-thiazol-4-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59958960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).