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

C30H44N2O5S — CID 134877711

IUPACtert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](Cc3ccccc3)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C30H44N2O5S/c1-20(2)25(18-33)31-38(36,24-15-13-21(3)14-16-24)19-27-22(4)28(34)26(17-23-11-9-8-10-12-23)32(27)29(35)37-30(5,6)7/h8-16,20,22,25-28,33-34H,17-19H2,1-7H3/t22-,25+,26-,27-,28-,38+/m0/s1
InChIKeyNFGDEHUZDBQQHX-YZIMRKQJSA-N
MW544.76 g/mol
LogP5.07
Rot. Bonds8

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

tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 134877711) has the molecular formula C30H44N2O5S and a molecular weight of 544.76 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate
PubChem CID134877711
Molecular FormulaC30H44N2O5S
Molecular Weight544.76 g/mol
Exact Mass544.30
IUPAC Nametert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](Cc3ccccc3)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C30H44N2O5S/c1-20(2)25(18-33)31-38(36,24-15-13-21(3)14-16-24)19-27-22(4)28(34)26(17-23-11-9-8-10-12-23)32(27)29(35)37-30(5,6)7/h8-16,20,22,25-28,33-34H,17-19H2,1-7H3/t22-,25+,26-,27-,28-,38+/m0/s1
InChIKeyNFGDEHUZDBQQHX-YZIMRKQJSA-N
XLogP5.07
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate (CID 134877711) is tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate is Cc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](Cc3ccccc3)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NFGDEHUZDBQQHX-YZIMRKQJSA-N. The full InChI is InChI=1S/C30H44N2O5S/c1-20(2)25(18-33)31-38(36,24-15-13-21(3)14-16-24)19-27-22(4)28(34)26(17-23-11-9-8-10-12-23)32(27)29(35)37-30(5,6)7/h8-16,20,22,25-28,33-34H,17-19H2,1-7H3/t22-,25+,26-,27-,28-,38+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 544.76 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5R)-2-benzyl-3-hydroxy-5-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134877711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).