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

C69H82ClF3N2O7S3Si2 — CID 58080120

IUPAC1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=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
InChIInChI=1S/C69H82ClF3N2O7S3Si2/c1-67(2,3)86(8,9)82-66(63-28-20-19-27-62(63)52-29-34-56(70)35-30-52)54-40-43-75(44-41-54)57-36-31-53(32-37-57)64(76)50-84(77,78)59-38-33-55(65(48-59)85(79,80)69(71,72)73)47-51(49-83-58-21-13-10-14-22-58)39-42-74(7)45-46-81-87(68(4,5)6,60-23-15-11-16-24-60)61-25-17-12-18-26-61/h10-38,48,51,54,66H,39-47,49-50H2,1-9H3/t51-,66+/m0/s1
InChIKeyPSNVVARRXUVYDE-SZLWZEMISA-N
MW1296.24 g/mol
LogP15.79
Rot. Bonds25

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

1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (PubChem CID 58080120) has the molecular formula C69H82ClF3N2O7S3Si2 and a molecular weight of 1296.24 g/mol. Its IUPAC name is 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.

Molecular Properties

Compound Name1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
PubChem CID58080120
Molecular FormulaC69H82ClF3N2O7S3Si2
Molecular Weight1296.24 g/mol
Exact Mass1294.45
IUPAC Name1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
SMILESCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=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
InChIInChI=1S/C69H82ClF3N2O7S3Si2/c1-67(2,3)86(8,9)82-66(63-28-20-19-27-62(63)52-29-34-56(70)35-30-52)54-40-43-75(44-41-54)57-36-31-53(32-37-57)64(76)50-84(77,78)59-38-33-55(65(48-59)85(79,80)69(71,72)73)47-51(49-83-58-21-13-10-14-22-58)39-42-74(7)45-46-81-87(68(4,5)6,60-23-15-11-16-24-60)61-25-17-12-18-26-61/h10-38,48,51,54,66H,39-47,49-50H2,1-9H3/t51-,66+/m0/s1
InChIKeyPSNVVARRXUVYDE-SZLWZEMISA-N
XLogP15.79
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.24
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone with MolForge

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Related Compounds

4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125240
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
1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 58080116
(2R)-2-[2-(4-chlorophenyl)phenyl]-2-[1-[4-[2-[4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]acetonitrile
CID 58080204
ditert-butyl [(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[2-[4-[(2R)-4-[(3S)-3-ethylmorpholin-4-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylacetyl]phenyl]piperidin-4-yl]methoxy]methyl phosphate
CID 58080145
2-[2-[2-[[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 135328967
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125314
2-[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 138705511
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
pentyl 2-[[2-[2-[[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetate
CID 138705531
2-[[2-[2-[[(4R)-4-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-5-phenylsulfanylpentyl]-methylamino]ethoxy]-2-oxoethyl]-methylamino]acetic acid
CID 138705512
[5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium
CID 123170589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The IUPAC name of 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (CID 58080120) is 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.
What is the SMILES notation for 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The canonical SMILES for 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=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 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
The InChIKey is PSNVVARRXUVYDE-SZLWZEMISA-N. The full InChI is InChI=1S/C69H82ClF3N2O7S3Si2/c1-67(2,3)86(8,9)82-66(63-28-20-19-27-62(63)52-29-34-56(70)35-30-52)54-40-43-75(44-41-54)57-36-31-53(32-37-57)64(76)50-84(77,78)59-38-33-55(65(48-59)85(79,80)69(71,72)73)47-51(49-83-58-21-13-10-14-22-58)39-42-74(7)45-46-81-87(68(4,5)6,60-23-15-11-16-24-60)61-25-17-12-18-26-61/h10-38,48,51,54,66H,39-47,49-50H2,1-9H3/t51-,66+/m0/s1.
What are the key properties of 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?
1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone has a molecular weight of 1296.24 g/mol, XLogP of 15.79, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is sourced from PubChem (CID 58080120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).