methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

C30H32N2O6S — CID 23913211

IUPACmethyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CCCO2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H32N2O6S/c1-37-30(34)26-25(21-12-5-2-6-13-21)28(29(33)31-20-23-16-11-19-38-23)32(27(26)22-14-7-3-8-15-22)39(35,36)24-17-9-4-10-18-24/h2-10,12-15,17-18,23,25-28H,11,16,19-20H2,1H3,(H,31,33)
InChIKeyWMXKSZWCVAYOEW-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.67
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23913211) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23913211
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Namemethyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(c2ccccc2)C(C(=O)NCC2CCCO2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C30H32N2O6S/c1-37-30(34)26-25(21-12-5-2-6-13-21)28(29(33)31-20-23-16-11-19-38-23)32(27(26)22-14-7-3-8-15-22)39(35,36)24-17-9-4-10-18-24/h2-10,12-15,17-18,23,25-28H,11,16,19-20H2,1H3,(H,31,33)
InChIKeyWMXKSZWCVAYOEW-UHFFFAOYSA-N
XLogP3.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (CID 23913211) is methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is COC(=O)C1C(c2ccccc2)C(C(=O)NCC2CCCO2)N(S(=O)(=O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is WMXKSZWCVAYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-37-30(34)26-25(21-12-5-2-6-13-21)28(29(33)31-20-23-16-11-19-38-23)32(27(26)22-14-7-3-8-15-22)39(35,36)24-17-9-4-10-18-24/h2-10,12-15,17-18,23,25-28H,11,16,19-20H2,1H3,(H,31,33).
What are the key properties of methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-5-(oxolan-2-ylmethylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23913211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).