tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate

C28H48N2O6S — CID 134877793

IUPACtert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](COC(C)(C)C)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C28H48N2O6S/c1-18(2)22(15-31)29-37(34,21-13-11-19(3)12-14-21)17-24-20(4)25(32)23(16-35-27(5,6)7)30(24)26(33)36-28(8,9)10/h11-14,18,20,22-25,31-32H,15-17H2,1-10H3/t20-,22+,23-,24-,25-,37+/m0/s1
InChIKeyLCNMGZQSDSQOBL-PWEMPLPTSA-N
MW540.77 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 134877793) has the molecular formula C28H48N2O6S and a molecular weight of 540.77 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID134877793
Molecular FormulaC28H48N2O6S
Molecular Weight540.77 g/mol
Exact Mass540.32
IUPAC Nametert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](COC(C)(C)C)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C28H48N2O6S/c1-18(2)22(15-31)29-37(34,21-13-11-19(3)12-14-21)17-24-20(4)25(32)23(16-35-27(5,6)7)30(24)26(33)36-28(8,9)10/h11-14,18,20,22-25,31-32H,15-17H2,1-10H3/t20-,22+,23-,24-,25-,37+/m0/s1
InChIKeyLCNMGZQSDSQOBL-PWEMPLPTSA-N
XLogP4.64
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 134877793) is tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate is Cc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](COC(C)(C)C)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LCNMGZQSDSQOBL-PWEMPLPTSA-N. The full InChI is InChI=1S/C28H48N2O6S/c1-18(2)22(15-31)29-37(34,21-13-11-19(3)12-14-21)17-24-20(4)25(32)23(16-35-27(5,6)7)30(24)26(33)36-28(8,9)10/h11-14,18,20,22-25,31-32H,15-17H2,1-10H3/t20-,22+,23-,24-,25-,37+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 540.77 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134877793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).