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

C28H30N2O5S — CID 23884185

IUPACmethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCCCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-3-19-29-27(31)26-23(20-13-7-4-8-14-20)24(28(32)35-2)25(21-15-9-5-10-16-21)30(26)36(33,34)22-17-11-6-12-18-22/h4-18,23-26H,3,19H2,1-2H3,(H,29,31)
InChIKeyOFSZNFZNBICZPJ-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.90
Rot. Bonds8

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

methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23884185) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23884185
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namemethyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCCCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30N2O5S/c1-3-19-29-27(31)26-23(20-13-7-4-8-14-20)24(28(32)35-2)25(21-15-9-5-10-16-21)30(26)36(33,34)22-17-11-6-12-18-22/h4-18,23-26H,3,19H2,1-2H3,(H,29,31)
InChIKeyOFSZNFZNBICZPJ-UHFFFAOYSA-N
XLogP3.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.90
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-(propylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate (CID 23884185) is methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate is CCCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is OFSZNFZNBICZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-3-19-29-27(31)26-23(20-13-7-4-8-14-20)24(28(32)35-2)25(21-15-9-5-10-16-21)30(26)36(33,34)22-17-11-6-12-18-22/h4-18,23-26H,3,19H2,1-2H3,(H,29,31).
What are the key properties of methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-2,4-diphenyl-5-(propylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 3.90, 8 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-(propylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23884185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).