(2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

C29H35FN4O4S — CID 67241928

About (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid

(2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (PubChem CID 67241928) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 67241928
• Molecular Formula: C29H35FN4O4S
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.24
• IUPAC Name: (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
• SMILES: C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@@](C)(C(C)(C)C)N1C(=O)O
• InChI: InChI=1S/C29H35FN4O4S/c1-20-17-33(19-29(5,28(2,3)4)34(20)27(35)36)18-21-6-12-24(13-7-21)32-39(37,38)25-14-15-26(31-16-25)22-8-10-23(30)11-9-22/h6-16,20,32H,17-19H2,1-5H3,(H,35,36)/t20-,29-/m0/s1
• InChIKey: WVBUCCHTMSROHI-WRONEBCDSA-N
• XLogP: 5.68
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid (CID 67241928) is (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@@](C)(C(C)(C)C)N1C(=O)O.

What is the InChIKey of (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?

The InChIKey is WVBUCCHTMSROHI-WRONEBCDSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-20-17-33(19-29(5,28(2,3)4)34(20)27(35)36)18-21-6-12-24(13-7-21)32-39(37,38)25-14-15-26(31-16-25)22-8-10-23(30)11-9-22/h6-16,20,32H,17-19H2,1-5H3,(H,35,36)/t20-,29-/m0/s1.

What are the key properties of (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid?

(2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-2-tert-butyl-4-[[4-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67241928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).