tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C39H43N3O7S — CID 73213477

IUPACtert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C39H43N3O7S/c1-26-11-15-29(16-12-26)30-17-19-31(20-18-30)48-32-24-35(42(25-32)38(45)49-39(3,4)5)37(44)40-34(23-28-9-7-6-8-10-28)36(43)41-50(46,47)33-21-13-27(2)14-22-33/h6-22,32,34-35H,23-25H2,1-5H3,(H,40,44)(H,41,43)/t32-,34-,35-/m0/s1
InChIKeyUGCSLJKFNAYTSO-SYRLMZQMSA-N
MW697.85 g/mol
LogP5.96
Rot. Bonds10

About tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 73213477) has the molecular formula C39H43N3O7S and a molecular weight of 697.85 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID73213477
Molecular FormulaC39H43N3O7S
Molecular Weight697.85 g/mol
Exact Mass697.28
IUPAC Nametert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C39H43N3O7S/c1-26-11-15-29(16-12-26)30-17-19-31(20-18-30)48-32-24-35(42(25-32)38(45)49-39(3,4)5)37(44)40-34(23-28-9-7-6-8-10-28)36(43)41-50(46,47)33-21-13-27(2)14-22-33/h6-22,32,34-35H,23-25H2,1-5H3,(H,40,44)(H,41,43)/t32-,34-,35-/m0/s1
InChIKeyUGCSLJKFNAYTSO-SYRLMZQMSA-N
XLogP5.96
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 73213477) is tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UGCSLJKFNAYTSO-SYRLMZQMSA-N. The full InChI is InChI=1S/C39H43N3O7S/c1-26-11-15-29(16-12-26)30-17-19-31(20-18-30)48-32-24-35(42(25-32)38(45)49-39(3,4)5)37(44)40-34(23-28-9-7-6-8-10-28)36(43)41-50(46,47)33-21-13-27(2)14-22-33/h6-22,32,34-35H,23-25H2,1-5H3,(H,40,44)(H,41,43)/t32-,34-,35-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 697.85 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(4-methylphenyl)phenoxy]-2-[[(2S)-1-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 73213477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).