methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate

C33H32N2O5S — CID 23826282

IUPACmethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C33H32N2O5S/c1-40-33(37)29-28(25-16-8-3-9-17-25)31(32(36)34-23-22-24-14-6-2-7-15-24)35(30(29)26-18-10-4-11-19-26)41(38,39)27-20-12-5-13-21-27/h2-21,28-31H,22-23H2,1H3,(H,34,36)
InChIKeyMGYMOHZXBUMKPW-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.73
Rot. Bonds9

About methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate

methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23826282) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23826282
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC Namemethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C33H32N2O5S/c1-40-33(37)29-28(25-16-8-3-9-17-25)31(32(36)34-23-22-24-14-6-2-7-15-24)35(30(29)26-18-10-4-11-19-26)41(38,39)27-20-12-5-13-21-27/h2-21,28-31H,22-23H2,1H3,(H,34,36)
InChIKeyMGYMOHZXBUMKPW-UHFFFAOYSA-N
XLogP4.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate (CID 23826282) is methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCCc2ccccc2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is MGYMOHZXBUMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-40-33(37)29-28(25-16-8-3-9-17-25)31(32(36)34-23-22-24-14-6-2-7-15-24)35(30(29)26-18-10-4-11-19-26)41(38,39)27-20-12-5-13-21-27/h2-21,28-31H,22-23H2,1H3,(H,34,36).
What are the key properties of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23826282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).