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

C32H40FN3O2S — CID 59959019

About (2R)-2-[(3S,4S)-3-[[4-[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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 59959019) has the molecular formula C32H40FN3O2S and a molecular weight of 549.76 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 59959019
• Molecular Formula: C32H40FN3O2S
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.28
• IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)c1
• InChI: InChI=1S/C32H40FN3O2S/c1-21(2)31(32(37)38)36-19-26(28(20-36)25-6-4-5-22(3)15-25)18-35-13-11-24(12-14-35)29-17-34-30(39-29)16-23-7-9-27(33)10-8-23/h4-10,15,17,21,24,26,28,31H,11-14,16,18-20H2,1-3H3,(H,37,38)/t26-,28+,31+/m0/s1
• InChIKey: BUWWJLNXQVGCFM-PTYIDMFESA-N
• XLogP: 6.19
• 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	549.76
LogP ≤ 5	6.19
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-[(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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 59959019) is (2R)-2-[(3S,4S)-3-[[4-[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-[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-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4)s3)CC2)c1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[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 BUWWJLNXQVGCFM-PTYIDMFESA-N. The full InChI is InChI=1S/C32H40FN3O2S/c1-21(2)31(32(37)38)36-19-26(28(20-36)25-6-4-5-22(3)15-25)18-35-13-11-24(12-14-35)29-17-34-30(39-29)16-23-7-9-27(33)10-8-23/h4-10,15,17,21,24,26,28,31H,11-14,16,18-20H2,1-3H3,(H,37,38)/t26-,28+,31+/m0/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[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-[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 549.76 g/mol, XLogP of 6.19, 9 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-[(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 59959019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).