methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate

C22H22N2O4S — CID 170299187

IUPACmethyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)CNC(=O)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C22H22N2O4S/c1-13-9-17(22(27)28-2)24(12-13)20(25)11-23-21(26)14-7-8-16-15-5-3-4-6-18(15)29-19(16)10-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t13-,17+/m1/s1
InChIKeyXLGBZIMBAVCRIY-DYVFJYSZSA-N
MW410.50 g/mol
LogP3.19
Rot. Bonds4

About methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 170299187) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID170299187
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C)CN1C(=O)CNC(=O)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C22H22N2O4S/c1-13-9-17(22(27)28-2)24(12-13)20(25)11-23-21(26)14-7-8-16-15-5-3-4-6-18(15)29-19(16)10-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t13-,17+/m1/s1
InChIKeyXLGBZIMBAVCRIY-DYVFJYSZSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate (CID 170299187) is methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](C)CN1C(=O)CNC(=O)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is XLGBZIMBAVCRIY-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-13-9-17(22(27)28-2)24(12-13)20(25)11-23-21(26)14-7-8-16-15-5-3-4-6-18(15)29-19(16)10-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,26)/t13-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170299187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).