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

C38H41N3O7S — CID 73213476

IUPACtert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C38H41N3O7S/c1-26-15-17-28(18-16-26)29-19-21-30(22-20-29)47-31-24-34(41(25-31)37(44)48-38(2,3)4)36(43)39-33(23-27-11-7-5-8-12-27)35(42)40-49(45,46)32-13-9-6-10-14-32/h5-22,31,33-34H,23-25H2,1-4H3,(H,39,43)(H,40,42)/t31-,33-,34-/m0/s1
InChIKeyFCVQNANSHMUPIU-XLDNGHKCSA-N
MW683.83 g/mol
LogP5.65
Rot. Bonds10

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

tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 73213476) has the molecular formula C38H41N3O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID73213476
Molecular FormulaC38H41N3O7S
Molecular Weight683.83 g/mol
Exact Mass683.27
IUPAC Nametert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIInChI=1S/C38H41N3O7S/c1-26-15-17-28(18-16-26)29-19-21-30(22-20-29)47-31-24-34(41(25-31)37(44)48-38(2,3)4)36(43)39-33(23-27-11-7-5-8-12-27)35(42)40-49(45,46)32-13-9-6-10-14-32/h5-22,31,33-34H,23-25H2,1-4H3,(H,39,43)(H,40,42)/t31-,33-,34-/m0/s1
InChIKeyFCVQNANSHMUPIU-XLDNGHKCSA-N
XLogP5.65
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.65
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)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate (CID 73213476) is tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate is Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is FCVQNANSHMUPIU-XLDNGHKCSA-N. The full InChI is InChI=1S/C38H41N3O7S/c1-26-15-17-28(18-16-26)29-19-21-30(22-20-29)47-31-24-34(41(25-31)37(44)48-38(2,3)4)36(43)39-33(23-27-11-7-5-8-12-27)35(42)40-49(45,46)32-13-9-6-10-14-32/h5-22,31,33-34H,23-25H2,1-4H3,(H,39,43)(H,40,42)/t31-,33-,34-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 683.83 g/mol, XLogP of 5.65, 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)-2-[[(2S)-1-(benzenesulfonamido)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[4-(4-methylphenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 73213476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).