(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

C34H45FN6O6S — CID 87453086

About (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid

(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (PubChem CID 87453086) has the molecular formula C34H45FN6O6S and a molecular weight of 684.84 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
• PubChem CID: 87453086
• Molecular Formula: C34H45FN6O6S
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.31
• IUPAC Name: (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc([C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C27H37FN6O3.C7H8O3S/c1-17(2)25-31-27(37-32-25)33-12-8-19(9-13-33)18(3)10-14-36-21-6-7-22(23(28)15-21)24(30)26(35)34-11-4-5-20(34)16-29;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,15,17-20,24H,4-5,8-14,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t18-,20+,24+;/m1./s1
• InChIKey: GUCOSMRSSPQWFP-BTKGKAQQSA-N
• XLogP: 5.41
• TPSA: 175.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?

The IUPAC name of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid (CID 87453086) is (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?

The canonical SMILES for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc([C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)CC2)n1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?

The InChIKey is GUCOSMRSSPQWFP-BTKGKAQQSA-N. The full InChI is InChI=1S/C27H37FN6O3.C7H8O3S/c1-17(2)25-31-27(37-32-25)33-12-8-19(9-13-33)18(3)10-14-36-21-6-7-22(23(28)15-21)24(30)26(35)34-11-4-5-20(34)16-29;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,15,17-20,24H,4-5,8-14,30H2,1-3H3;2-5H,1H3,(H,8,9,10)/t18-,20+,24+;/m1./s1.

What are the key properties of (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid?

(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid has a molecular weight of 684.84 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87453086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).