3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one

C141H168N6O23S8 — CID 160599920

About 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one

3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one (PubChem CID 160599920) has the molecular formula C141H168N6O23S8 and a molecular weight of 2571.45 g/mol. Its IUPAC name is 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one
• PubChem CID: 160599920
• Molecular Formula: C141H168N6O23S8
• Molecular Weight: 2571.45 g/mol
• Exact Mass: 2568.99
• IUPAC Name: 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one
• SMILES: CSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(S(N)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
• InChI: InChI=1S/2C32H35NO4S.2C26H33NO5S2.C25H32N2O5S2/c2*1-20-16-25(17-21(2)30(20)37-32(4,5)22(3)34)27-18-33(31(36)24-10-8-7-9-11-24)19-28(27)29(35)23-12-14-26(38-6)15-13-23;2*1-16-12-20(13-17(2)25(16)32-26(4,5)18(3)28)22-14-27(34(7,30)31)15-23(22)24(29)19-8-10-21(33-6)11-9-19;1-15-11-19(12-16(2)24(15)32-25(4,5)17(3)28)21-13-27(34(26,30)31)14-22(21)23(29)18-7-9-20(33-6)10-8-18/h2*7-17,27-28H,18-19H2,1-6H3;2*8-13,22-23H,14-15H2,1-7H3;7-12,21-22H,13-14H2,1-6H3,(H2,26,30,31)/t2*27-,28+;2*22-,23+;21-,22+/m10100/s1
• InChIKey: REDDDINZEQNDFC-OFHQWHHFSA-N
• XLogP: 26.15
• TPSA: 395.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2571.45
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one?

The IUPAC name of 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one (CID 160599920) is 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one.

What is the SMILES notation for 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one?

The canonical SMILES for 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one is CSc1ccc(C(=O)[C@@H]2CN(C(=O)c3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(S(C)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(S(N)(=O)=O)C[C@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.

What is the InChIKey of 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one?

The InChIKey is REDDDINZEQNDFC-OFHQWHHFSA-N. The full InChI is InChI=1S/2C32H35NO4S.2C26H33NO5S2.C25H32N2O5S2/c2*1-20-16-25(17-21(2)30(20)37-32(4,5)22(3)34)27-18-33(31(36)24-10-8-7-9-11-24)19-28(27)29(35)23-12-14-26(38-6)15-13-23;2*1-16-12-20(13-17(2)25(16)32-26(4,5)18(3)28)22-14-27(34(7,30)31)15-23(22)24(29)19-8-10-21(33-6)11-9-19;1-15-11-19(12-16(2)24(15)32-25(4,5)17(3)28)21-13-27(34(26,30)31)14-22(21)23(29)18-7-9-20(33-6)10-8-18/h2*7-17,27-28H,18-19H2,1-6H3;2*8-13,22-23H,14-15H2,1-7H3;7-12,21-22H,13-14H2,1-6H3,(H2,26,30,31)/t2*27-,28+;2*22-,23+;21-,22+/m10100/s1.

What are the key properties of 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one?

3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one has a molecular weight of 2571.45 g/mol, XLogP of 26.15, 40 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R,4S)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;3-[4-[(3S,4R)-1-benzoyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one;(3R,4S)-3-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-sulfonamide;3-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one;3-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 160599920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).