methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate

C56H58N2O8S2 — CID 161295007

IUPACmethyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CS(=O)(=O)Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1C[C@H](CSCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO5S.C28H29NO3S/c1-34-28(31)25-17-22(20-35(32,33)19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-28(31)25-17-22(20-33-19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,22,25-26H,17-20H2,1H3;2-16,22,25-26H,17-20H2,1H3/t2*22-,25-/m00/s1
InChIKeyVGVYLMJSWAIYND-YMHATBQYSA-N
MW951.22 g/mol
LogP8.97
Rot. Bonds16

About methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 161295007) has the molecular formula C56H58N2O8S2 and a molecular weight of 951.22 g/mol. Its IUPAC name is methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
PubChem CID161295007
Molecular FormulaC56H58N2O8S2
Molecular Weight951.22 g/mol
Exact Mass950.36
IUPAC Namemethyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](CS(=O)(=O)Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1C[C@H](CSCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO5S.C28H29NO3S/c1-34-28(31)25-17-22(20-35(32,33)19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-28(31)25-17-22(20-33-19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,22,25-26H,17-20H2,1H3;2-16,22,25-26H,17-20H2,1H3/t2*22-,25-/m00/s1
InChIKeyVGVYLMJSWAIYND-YMHATBQYSA-N
XLogP8.97
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.22
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
CID 129161561
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
methyl (3R)-5-benzyl-2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10390192
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 58473947
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate (CID 161295007) is methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](CS(=O)(=O)Cc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1C[C@H](CSCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is VGVYLMJSWAIYND-YMHATBQYSA-N. The full InChI is InChI=1S/C28H29NO5S.C28H29NO3S/c1-34-28(31)25-17-22(20-35(32,33)19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24;1-32-28(31)25-17-22(20-33-19-21-11-5-2-6-12-21)18-29(25)27(30)26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,22,25-26H,17-20H2,1H3;2-16,22,25-26H,17-20H2,1H3/t2*22-,25-/m00/s1.
What are the key properties of methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 951.22 g/mol, XLogP of 8.97, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 161295007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).