tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate

C52H64ClF3N6O8S3 — CID 164780932

About tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate

tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate (PubChem CID 164780932) has the molecular formula C52H64ClF3N6O8S3 and a molecular weight of 1089.77 g/mol. Its IUPAC name is tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate
• PubChem CID: 164780932
• Molecular Formula: C52H64ClF3N6O8S3
• Molecular Weight: 1089.77 g/mol
• Exact Mass: 1088.36
• IUPAC Name: tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C52H64ClF3N6O8S3/c1-50(2,3)70-49(64)57-36-51(4)22-20-45(37-10-14-40(53)15-11-37)39(33-51)34-61-24-26-62(27-25-61)42-16-12-38(13-17-42)48(63)59-73(67,68)44-18-19-46(47(32-44)72(65,66)52(54,55)56)58-41(21-23-60-28-30-69-31-29-60)35-71-43-8-6-5-7-9-43/h5-19,32,41,58H,20-31,33-36H2,1-4H3,(H,57,64)(H,59,63)/t41-,51+/m1/s1
• InChIKey: XBEOVQUGISACEM-LYTAHUSXSA-N
• XLogP: 9.34
• TPSA: 166.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.77
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate (CID 164780932) is tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate?

The InChIKey is XBEOVQUGISACEM-LYTAHUSXSA-N. The full InChI is InChI=1S/C52H64ClF3N6O8S3/c1-50(2,3)70-49(64)57-36-51(4)22-20-45(37-10-14-40(53)15-11-37)39(33-51)34-61-24-26-62(27-25-61)42-16-12-38(13-17-42)48(63)59-73(67,68)44-18-19-46(47(32-44)72(65,66)52(54,55)56)58-41(21-23-60-28-30-69-31-29-60)35-71-43-8-6-5-7-9-43/h5-19,32,41,58H,20-31,33-36H2,1-4H3,(H,57,64)(H,59,63)/t41-,51+/m1/s1.

What are the key properties of tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate?

tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate has a molecular weight of 1089.77 g/mol, XLogP of 9.34, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate is sourced from PubChem (CID 164780932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).