4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C67H80ClF3N4O7S3Si2 — CID 86661871

About 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 86661871) has the molecular formula C67H80ClF3N4O7S3Si2 and a molecular weight of 1298.22 g/mol. Its IUPAC name is 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 86661871
• Molecular Formula: C67H80ClF3N4O7S3Si2
• Molecular Weight: 1298.22 g/mol
• Exact Mass: 1296.44
• IUPAC Name: 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O[Si](C)(C)C(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C67H80ClF3N4O7S3Si2/c1-65(2,3)86(8,9)82-63(60-28-20-19-27-59(60)49-29-33-52(68)34-30-49)50-39-43-75(44-40-50)54-35-31-51(32-36-54)64(76)73-85(79,80)56-37-38-61(62(47-56)84(77,78)67(69,70)71)72-53(48-83-55-21-13-10-14-22-55)41-42-74(7)45-46-81-87(66(4,5)6,57-23-15-11-16-24-57)58-25-17-12-18-26-58/h10-38,47,50,53,63,72H,39-46,48H2,1-9H3,(H,73,76)/t53-,63-/m1/s1
• InChIKey: HDXORYYFFZZSMU-JWQYAFBBSA-N
• XLogP: 14.87
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.22
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 86661871) is 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O[Si](C)(C)C(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is HDXORYYFFZZSMU-JWQYAFBBSA-N. The full InChI is InChI=1S/C67H80ClF3N4O7S3Si2/c1-65(2,3)86(8,9)82-63(60-28-20-19-27-59(60)49-29-33-52(68)34-30-49)50-39-43-75(44-40-50)54-35-31-51(32-36-54)64(76)73-85(79,80)56-37-38-61(62(47-56)84(77,78)67(69,70)71)72-53(48-83-55-21-13-10-14-22-55)41-42-74(7)45-46-81-87(66(4,5)6,57-23-15-11-16-24-57)58-25-17-12-18-26-58/h10-38,47,50,53,63,72H,39-46,48H2,1-9H3,(H,73,76)/t53-,63-/m1/s1.

What are the key properties of 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1298.22 g/mol, XLogP of 14.87, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 86661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).