methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate

C31H41F2N3O6S — CID 159434372

About methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate

methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate (PubChem CID 159434372) has the molecular formula C31H41F2N3O6S and a molecular weight of 621.75 g/mol. Its IUPAC name is methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
• PubChem CID: 159434372
• Molecular Formula: C31H41F2N3O6S
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.27
• IUPAC Name: methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@@H](C)N1S(C)(=O)=O)[C@@H](c1ccc(F)cc1)C1CCOCC1
• InChI: InChI=1S/C31H41F2N3O6S/c1-20-18-34-19-25(36(20)43(3,39)40)11-12-26-23(5-4-6-27(26)33)17-28(37)30(35-31(38)41-2)29(22-13-15-42-16-14-22)21-7-9-24(32)10-8-21/h4-10,20,22,25,29-30,34H,11-19H2,1-3H3,(H,35,38)/t20-,25+,29+,30-/m1/s1
• InChIKey: LRJSUDSPVGGKCU-OFVNPCLDSA-N
• XLogP: 3.57
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate (CID 159434372) is methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@@H](C)N1S(C)(=O)=O)[C@@H](c1ccc(F)cc1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?

The InChIKey is LRJSUDSPVGGKCU-OFVNPCLDSA-N. The full InChI is InChI=1S/C31H41F2N3O6S/c1-20-18-34-19-25(36(20)43(3,39)40)11-12-26-23(5-4-6-27(26)33)17-28(37)30(35-31(38)41-2)29(22-13-15-42-16-14-22)21-7-9-24(32)10-8-21/h4-10,20,22,25,29-30,34H,11-19H2,1-3H3,(H,35,38)/t20-,25+,29+,30-/m1/s1.

What are the key properties of methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?

methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate has a molecular weight of 621.75 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159434372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).