[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

C31H37N3O4S — CID 99733799

About [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone

[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 99733799) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
• PubChem CID: 99733799
• Molecular Formula: C31H37N3O4S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.25
• IUPAC Name: [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
• SMILES: Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@@H](c4ccccc4)C3)C2)c(C)c1
• InChI: InChI=1S/C31H37N3O4S/c1-21-17-22(2)28(23(3)18-21)12-13-29-30(24(4)32-38-29)39(36,37)34-15-8-11-27(20-34)31(35)33-16-14-26(19-33)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-18,26-27H,8,11,14-16,19-20H2,1-4H3/b13-12+/t26-,27-/m1/s1
• InChIKey: CKIXPICBEWAOPR-VHTZUXGFSA-N
• XLogP: 5.50
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?

The IUPAC name of [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone (CID 99733799) is [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?

The canonical SMILES for [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[C@@H](c4ccccc4)C3)C2)c(C)c1.

What is the InChIKey of [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?

The InChIKey is CKIXPICBEWAOPR-VHTZUXGFSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-21-17-22(2)28(23(3)18-21)12-13-29-30(24(4)32-38-29)39(36,37)34-15-8-11-27(20-34)31(35)33-16-14-26(19-33)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-18,26-27H,8,11,14-16,19-20H2,1-4H3/b13-12+/t26-,27-/m1/s1.

What are the key properties of [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone?

[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 547.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 99733799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).