methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate

C33H38ClF2N3O5S — CID 158951885

About methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate

methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate (PubChem CID 158951885) has the molecular formula C33H38ClF2N3O5S and a molecular weight of 662.20 g/mol. Its IUPAC name is methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate
• PubChem CID: 158951885
• Molecular Formula: C33H38ClF2N3O5S
• Molecular Weight: 662.20 g/mol
• Exact Mass: 661.22
• IUPAC Name: methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-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](Cc1ccc(F)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H38ClF2N3O5S/c1-21-19-37-20-27(39(21)45(3,42)43)15-16-28-24(5-4-6-30(28)36)18-31(40)32(38-33(41)44-2)29(23-9-11-25(34)12-10-23)17-22-7-13-26(35)14-8-22/h4-14,21,27,29,32,37H,15-20H2,1-3H3,(H,38,41)/t21-,27-,29-,32-/m0/s1
• InChIKey: JLNMXSOUINNEFJ-JTTQSFAKSA-N
• XLogP: 5.04
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.20
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate (CID 158951885) is methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-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](Cc1ccc(F)cc1)c1ccc(Cl)cc1.

What is the InChIKey of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?

The InChIKey is JLNMXSOUINNEFJ-JTTQSFAKSA-N. The full InChI is InChI=1S/C33H38ClF2N3O5S/c1-21-19-37-20-27(39(21)45(3,42)43)15-16-28-24(5-4-6-30(28)36)18-31(40)32(38-33(41)44-2)29(23-9-11-25(34)12-10-23)17-22-7-13-26(35)14-8-22/h4-14,21,27,29,32,37H,15-20H2,1-3H3,(H,38,41)/t21-,27-,29-,32-/m0/s1.

What are the key properties of methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate?

methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate has a molecular weight of 662.20 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,4S)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-5-(4-fluorophenyl)-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 158951885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).