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

C30H44N2O5S — CID 139056860

IUPACtert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc([S@@](=O)(=N[C@@H](CO)C(C)C)[C@@H](C)[C@H]2[C@H](C)[C@H](O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H44N2O5S/c1-19(2)25(18-33)31-38(36,24-16-14-20(3)15-17-24)22(5)26-21(4)28(34)27(23-12-10-9-11-13-23)32(26)29(35)37-30(6,7)8/h9-17,19,21-22,25-28,33-34H,18H2,1-8H3/t21-,22-,25-,26+,27-,28-,38+/m0/s1
InChIKeyYAARSZXBHBLRJR-JSSGUMOTSA-N
MW544.76 g/mol
LogP5.58
Rot. Bonds7

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

tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate (PubChem CID 139056860) has the molecular formula C30H44N2O5S and a molecular weight of 544.76 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate
PubChem CID139056860
Molecular FormulaC30H44N2O5S
Molecular Weight544.76 g/mol
Exact Mass544.30
IUPAC Nametert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate
SMILESCc1ccc([S@@](=O)(=N[C@@H](CO)C(C)C)[C@@H](C)[C@H]2[C@H](C)[C@H](O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H44N2O5S/c1-19(2)25(18-33)31-38(36,24-16-14-20(3)15-17-24)22(5)26-21(4)28(34)27(23-12-10-9-11-13-23)32(26)29(35)37-30(6,7)8/h9-17,19,21-22,25-28,33-34H,18H2,1-8H3/t21-,22-,25-,26+,27-,28-,38+/m0/s1
InChIKeyYAARSZXBHBLRJR-JSSGUMOTSA-N
XLogP5.58
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate (CID 139056860) is tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate is Cc1ccc([S@@](=O)(=N[C@@H](CO)C(C)C)[C@@H](C)[C@H]2[C@H](C)[C@H](O)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is YAARSZXBHBLRJR-JSSGUMOTSA-N. The full InChI is InChI=1S/C30H44N2O5S/c1-19(2)25(18-33)31-38(36,24-16-14-20(3)15-17-24)22(5)26-21(4)28(34)27(23-12-10-9-11-13-23)32(26)29(35)37-30(6,7)8/h9-17,19,21-22,25-28,33-34H,18H2,1-8H3/t21-,22-,25-,26+,27-,28-,38+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 544.76 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S,5S)-4-hydroxy-2-[(1S)-1-[N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]ethyl]-3-methyl-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139056860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).