dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate

C24H27NO5S — CID 101405239

IUPACdimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C(=O)SCc2ccccc2)N[C@@H]1CCc1ccccc1
InChIInChI=1S/C24H27NO5S/c1-29-22(26)19-18(14-13-16-9-5-3-6-10-16)25-21(20(19)23(27)30-2)24(28)31-15-17-11-7-4-8-12-17/h3-12,18-21,25H,13-15H2,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyJJYSBMMHAPRTKD-IVAOSVALSA-N
MW441.55 g/mol
LogP3.00
Rot. Bonds8

About dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate

dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate (PubChem CID 101405239) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate
PubChem CID101405239
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Namedimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C(=O)SCc2ccccc2)N[C@@H]1CCc1ccccc1
InChIInChI=1S/C24H27NO5S/c1-29-22(26)19-18(14-13-16-9-5-3-6-10-16)25-21(20(19)23(27)30-2)24(28)31-15-17-11-7-4-8-12-17/h3-12,18-21,25H,13-15H2,1-2H3/t18-,19+,20+,21-/m1/s1
InChIKeyJJYSBMMHAPRTKD-IVAOSVALSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate (CID 101405239) is dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](C(=O)SCc2ccccc2)N[C@@H]1CCc1ccccc1.
What is the InChIKey of dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate?
The InChIKey is JJYSBMMHAPRTKD-IVAOSVALSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-29-22(26)19-18(14-13-16-9-5-3-6-10-16)25-21(20(19)23(27)30-2)24(28)31-15-17-11-7-4-8-12-17/h3-12,18-21,25H,13-15H2,1-2H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate?
dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,4R,5R)-2-benzylsulfanylcarbonyl-5-(2-phenylethyl)pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 101405239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).