(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid

C21H18F2N2O5S — CID 170166845

IUPAC(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C21H18F2N2O5S/c22-21(23)30-12-8-15(20(28)29)25(10-12)18(26)9-24-19(27)11-5-6-17-14(7-11)13-3-1-2-4-16(13)31-17/h1-7,12,15,21H,8-10H2,(H,24,27)(H,28,29)/t12-,15+/m1/s1
InChIKeyHTRDWAVZYOHWHF-DOMZBBRYSA-N
MW448.45 g/mol
LogP3.08
Rot. Bonds6

About (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 170166845) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
PubChem CID170166845
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)O)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C21H18F2N2O5S/c22-21(23)30-12-8-15(20(28)29)25(10-12)18(26)9-24-19(27)11-5-6-17-14(7-11)13-3-1-2-4-16(13)31-17/h1-7,12,15,21H,8-10H2,(H,24,27)(H,28,29)/t12-,15+/m1/s1
InChIKeyHTRDWAVZYOHWHF-DOMZBBRYSA-N
XLogP3.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid (CID 170166845) is (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)O)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is HTRDWAVZYOHWHF-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c22-21(23)30-12-8-15(20(28)29)25(10-12)18(26)9-24-19(27)11-5-6-17-14(7-11)13-3-1-2-4-16(13)31-17/h1-7,12,15,21H,8-10H2,(H,24,27)(H,28,29)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(dibenzothiophene-2-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170166845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).