tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate

C61H80ClF3N6O9S3Si — CID 174145071

About tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 174145071) has the molecular formula C61H80ClF3N6O9S3Si and a molecular weight of 1258.08 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 174145071
• Molecular Formula: C61H80ClF3N6O9S3Si
• Molecular Weight: 1258.08 g/mol
• Exact Mass: 1256.46
• IUPAC Name: tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CN(CCO[Si](C)(C)C(C)(C)C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C61H80ClF3N6O9S3Si/c1-59(2,3)80-58(74)71-35-33-69(34-36-71)41-43-15-25-52(44-16-20-47(62)21-17-44)53(39-43)56(72)45-27-31-70(32-28-45)49-22-18-46(19-23-49)57(73)67-83(77,78)51-24-26-54(55(40-51)82(75,76)61(63,64)65)66-48(42-81-50-13-11-10-12-14-50)29-30-68(7)37-38-79-84(8,9)60(4,5)6/h10-26,39-40,45,48,56,66,72H,27-38,41-42H2,1-9H3,(H,67,73)
• InChIKey: OFXHAUDNOSGFAV-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 178.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.08
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate (CID 174145071) is tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate is CN(CCO[Si](C)(C)C(C)(C)C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is OFXHAUDNOSGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80ClF3N6O9S3Si/c1-59(2,3)80-58(74)71-35-33-69(34-36-71)41-43-15-25-52(44-16-20-47(62)21-17-44)53(39-43)56(72)45-27-31-70(32-28-45)49-22-18-46(19-23-49)57(73)67-83(77,78)51-24-26-54(55(40-51)82(75,76)61(63,64)65)66-48(42-81-50-13-11-10-12-14-50)29-30-68(7)37-38-79-84(8,9)60(4,5)6/h10-26,39-40,45,48,56,66,72H,27-38,41-42H2,1-9H3,(H,67,73).

What are the key properties of tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1258.08 g/mol, XLogP of 12.34, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[1-[4-[[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]-hydroxymethyl]-4-(4-chlorophenyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 174145071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).