tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate

C50H54ClF3N4O8S3 — CID 175330937

IUPACtert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C50H54ClF3N4O8S3/c1-49(2,3)66-48(61)58-27-9-10-39(58)30-37(32-67-40-11-5-4-6-12-40)55-44-24-23-41(31-45(44)68(62,63)50(52,53)54)69(64,65)56-47(60)35-17-21-38(22-18-35)57-28-25-34(26-29-57)46(59)43-14-8-7-13-42(43)33-15-19-36(51)20-16-33/h4-8,11-24,31,34,37,39,46,55,59H,9-10,25-30,32H2,1-3H3,(H,56,60)/t37?,39-,46?/m1/s1
InChIKeyOZUYIERGSKIUKW-IOYPRGFPSA-N
MW1027.65 g/mol
LogP10.73
Rot. Bonds15

About tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate (PubChem CID 175330937) has the molecular formula C50H54ClF3N4O8S3 and a molecular weight of 1027.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
PubChem CID175330937
Molecular FormulaC50H54ClF3N4O8S3
Molecular Weight1027.65 g/mol
Exact Mass1026.27
IUPAC Nametert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C50H54ClF3N4O8S3/c1-49(2,3)66-48(61)58-27-9-10-39(58)30-37(32-67-40-11-5-4-6-12-40)55-44-24-23-41(31-45(44)68(62,63)50(52,53)54)69(64,65)56-47(60)35-17-21-38(22-18-35)57-28-25-34(26-29-57)46(59)43-14-8-7-13-42(43)33-15-19-36(51)20-16-33/h4-8,11-24,31,34,37,39,46,55,59H,9-10,25-30,32H2,1-3H3,(H,56,60)/t37?,39-,46?/m1/s1
InChIKeyOZUYIERGSKIUKW-IOYPRGFPSA-N
XLogP10.73
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.65
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 6-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170329716
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
4-[4-[(S)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[ethyl(2-hydroxyethyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125265
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
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
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-[[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
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-(2,6-diazaspiro[3.3]heptan-2-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170329869
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
methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329536
methyl 6-[3-[3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
CID 170329547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate (CID 175330937) is tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is OZUYIERGSKIUKW-IOYPRGFPSA-N. The full InChI is InChI=1S/C50H54ClF3N4O8S3/c1-49(2,3)66-48(61)58-27-9-10-39(58)30-37(32-67-40-11-5-4-6-12-40)55-44-24-23-41(31-45(44)68(62,63)50(52,53)54)69(64,65)56-47(60)35-17-21-38(22-18-35)57-28-25-34(26-29-57)46(59)43-14-8-7-13-42(43)33-15-19-36(51)20-16-33/h4-8,11-24,31,34,37,39,46,55,59H,9-10,25-30,32H2,1-3H3,(H,56,60)/t37?,39-,46?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 1027.65 g/mol, XLogP of 10.73, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175330937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).