N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide

C52H62ClF3N6O5S3 — CID 172546481

About N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 172546481) has the molecular formula C52H62ClF3N6O5S3 and a molecular weight of 1039.75 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 172546481
• Molecular Formula: C52H62ClF3N6O5S3
• Molecular Weight: 1039.75 g/mol
• Exact Mass: 1038.36
• IUPAC Name: N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC(C)(C)N1C[C@@H]2C[C@H]1CN2CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC5(CC5)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C52H62ClF3N6O5S3/c1-50(2,3)62-34-42-29-43(62)33-61(42)24-20-40(35-68-44-7-5-4-6-8-44)57-47-18-17-45(30-48(47)69(64,65)52(54,55)56)70(66,67)58-49(63)37-11-15-41(16-12-37)60-27-25-59(26-28-60)32-38-31-51(22-23-51)21-19-46(38)36-9-13-39(53)14-10-36/h4-18,30,40,42-43,57H,19-29,31-35H2,1-3H3,(H,58,63)/t40-,42+,43+/m1/s1
• InChIKey: GUPQAFKXOJRENJ-HIXHCVSJSA-N
• XLogP: 9.81
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.75
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide (CID 172546481) is N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide is CC(C)(C)N1C[C@@H]2C[C@H]1CN2CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC5(CC5)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is GUPQAFKXOJRENJ-HIXHCVSJSA-N. The full InChI is InChI=1S/C52H62ClF3N6O5S3/c1-50(2,3)62-34-42-29-43(62)33-61(42)24-20-40(35-68-44-7-5-4-6-8-44)57-47-18-17-45(30-48(47)69(64,65)52(54,55)56)70(66,67)58-49(63)37-11-15-41(16-12-37)60-27-25-59(26-28-60)32-38-31-51(22-23-51)21-19-46(38)36-9-13-39(53)14-10-36/h4-18,30,40,42-43,57H,19-29,31-35H2,1-3H3,(H,58,63)/t40-,42+,43+/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide?

N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 1039.75 g/mol, XLogP of 9.81, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[6-(4-chlorophenyl)spiro[2.5]oct-6-en-7-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 172546481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).