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

C59H73ClF3N2O11PS3 — CID 58080145

IUPACditert-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
SMILESCC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCC([C@@H](OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C59H73ClF3N2O11PS3/c1-8-48-38-72-35-34-65(48)31-28-42(39-78-50-14-10-9-11-15-50)36-46-22-27-51(37-55(46)80(70,71)59(61,62)63)79(68,69)40-54(66)44-20-25-49(26-21-44)64-32-29-45(30-33-64)56(53-17-13-12-16-52(53)43-18-23-47(60)24-19-43)73-41-74-77(67,75-57(2,3)4)76-58(5,6)7/h9-27,37,42,45,48,56H,8,28-36,38-41H2,1-7H3/t42-,48-,56+/m0/s1
InChIKeyAJWMMGQYSWTLJZ-YEXHKBLBSA-N
MW1205.86 g/mol
LogP14.10
Rot. Bonds24

About 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

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 (PubChem CID 58080145) has the molecular formula C59H73ClF3N2O11PS3 and a molecular weight of 1205.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID58080145
Molecular FormulaC59H73ClF3N2O11PS3
Molecular Weight1205.86 g/mol
Exact Mass1204.38
IUPAC Nameditert-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
SMILESCC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCC([C@@H](OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C59H73ClF3N2O11PS3/c1-8-48-38-72-35-34-65(48)31-28-42(39-78-50-14-10-9-11-15-50)36-46-22-27-51(37-55(46)80(70,71)59(61,62)63)79(68,69)40-54(66)44-20-25-49(26-21-44)64-32-29-45(30-33-64)56(53-17-13-12-16-52(53)43-18-23-47(60)24-19-43)73-41-74-77(67,75-57(2,3)4)76-58(5,6)7/h9-27,37,42,45,48,56H,8,28-36,38-41H2,1-7H3/t42-,48-,56+/m0/s1
InChIKeyAJWMMGQYSWTLJZ-YEXHKBLBSA-N
XLogP14.10
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.86
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
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
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[3-(diethylaminomethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123783199
[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
CID 123708323
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
tert-butyl 4-[2-[[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl-methylamino]ethyl]piperazine-1-carboxylate
CID 164961670
1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 158997135
4-[4-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
tert-butyl N-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-N-methylcarbamate
CID 170584231
2-[[(3S)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-ethylamino]ethyl dihydrogen phosphate
CID 87125157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Cc1ccc(S(=O)(=O)CC(=O)c2ccc(N3CCC([C@@H](OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AJWMMGQYSWTLJZ-YEXHKBLBSA-N. The full InChI is InChI=1S/C59H73ClF3N2O11PS3/c1-8-48-38-72-35-34-65(48)31-28-42(39-78-50-14-10-9-11-15-50)36-46-22-27-51(37-55(46)80(70,71)59(61,62)63)79(68,69)40-54(66)44-20-25-49(26-21-44)64-32-29-45(30-33-64)56(53-17-13-12-16-52(53)43-18-23-47(60)24-19-43)73-41-74-77(67,75-57(2,3)4)76-58(5,6)7/h9-27,37,42,45,48,56H,8,28-36,38-41H2,1-7H3/t42-,48-,56+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1205.86 g/mol, XLogP of 14.10, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58080145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).