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-methylpropyl)pyrrolidine-1-carboxylate

C27H46N2O5S — CID 134877777

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-methylpropyl)pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C27H46N2O5S/c1-17(2)14-23-25(31)20(6)24(29(23)26(32)34-27(7,8)9)16-35(33,28-22(15-30)18(3)4)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-25,30-31H,14-16H2,1-9H3/t20-,22+,23-,24-,25-,35+/m0/s1
InChIKeyOWXKVCUIQLJTDM-XEYZSHTCSA-N
MW510.74 g/mol
LogP4.87
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-methylpropyl)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-methylpropyl)pyrrolidine-1-carboxylate (PubChem CID 134877777) has the molecular formula C27H46N2O5S and a molecular weight of 510.74 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-methylpropyl)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-methylpropyl)pyrrolidine-1-carboxylate
PubChem CID134877777
Molecular FormulaC27H46N2O5S
Molecular Weight510.74 g/mol
Exact Mass510.31
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-methylpropyl)pyrrolidine-1-carboxylate
SMILESCc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](CC(C)C)N2C(=O)OC(C)(C)C)=N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C27H46N2O5S/c1-17(2)14-23-25(31)20(6)24(29(23)26(32)34-27(7,8)9)16-35(33,28-22(15-30)18(3)4)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-25,30-31H,14-16H2,1-9H3/t20-,22+,23-,24-,25-,35+/m0/s1
InChIKeyOWXKVCUIQLJTDM-XEYZSHTCSA-N
XLogP4.87
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 54.87
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-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-(2-methylpropyl)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-methylpropyl)pyrrolidine-1-carboxylate (CID 134877777) 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-methylpropyl)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-methylpropyl)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-methylpropyl)pyrrolidine-1-carboxylate is Cc1ccc([S@](=O)(C[C@H]2[C@H](C)[C@H](O)[C@H](CC(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-methylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is OWXKVCUIQLJTDM-XEYZSHTCSA-N. The full InChI is InChI=1S/C27H46N2O5S/c1-17(2)14-23-25(31)20(6)24(29(23)26(32)34-27(7,8)9)16-35(33,28-22(15-30)18(3)4)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-25,30-31H,14-16H2,1-9H3/t20-,22+,23-,24-,25-,35+/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-methylpropyl)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-methylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 510.74 g/mol, XLogP of 4.87, 8 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-[[N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-S-(4-methylphenyl)sulfonimidoyl]methyl]-3-methyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134877777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).