1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one

C38H39NO4S — CID 71657890

About 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one

1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one (PubChem CID 71657890) has the molecular formula C38H39NO4S and a molecular weight of 605.80 g/mol. Its IUPAC name is 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one
• PubChem CID: 71657890
• Molecular Formula: C38H39NO4S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.26
• IUPAC Name: 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C(C)(C)C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1
• InChI: InChI=1S/C38H39NO4S/c1-27-20-22-32(23-21-27)44(42,43)39-26-31(25-34(40)38(2,3)4)36(37(41)30-18-12-7-13-19-30)35(29-16-10-6-11-17-29)33(39)24-28-14-8-5-9-15-28/h5-23,31,33H,24-26H2,1-4H3/t31-,33-/m0/s1
• InChIKey: GOPPLMYRWMHETM-WEZIJMHWSA-N
• XLogP: 7.57
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one (CID 71657890) is 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one is Cc1ccc(S(=O)(=O)N2C[C@H](CC(=O)C(C)(C)C)C(C(=O)c3ccccc3)=C(c3ccccc3)[C@@H]2Cc2ccccc2)cc1.

What is the InChIKey of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one?

The InChIKey is GOPPLMYRWMHETM-WEZIJMHWSA-N. The full InChI is InChI=1S/C38H39NO4S/c1-27-20-22-32(23-21-27)44(42,43)39-26-31(25-34(40)38(2,3)4)36(37(41)30-18-12-7-13-19-30)35(29-16-10-6-11-17-29)33(39)24-28-14-8-5-9-15-28/h5-23,31,33H,24-26H2,1-4H3/t31-,33-/m0/s1.

What are the key properties of 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one?

1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one has a molecular weight of 605.80 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6S)-4-benzoyl-6-benzyl-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 71657890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).