(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid

C26H25NO3S — CID 71622326

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](CSc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3S/c28-25(24(20-10-4-1-5-11-20)21-12-6-2-7-13-21)27-17-19(16-23(27)26(29)30)18-31-22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2,(H,29,30)/t19-,23-/m0/s1
InChIKeyFFTNAJKBQGJZOH-CVDCTZTESA-N
MW431.56 g/mol
LogP4.91
Rot. Bonds7

About (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 71622326) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID71622326
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](CSc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3S/c28-25(24(20-10-4-1-5-11-20)21-12-6-2-7-13-21)27-17-19(16-23(27)26(29)30)18-31-22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2,(H,29,30)/t19-,23-/m0/s1
InChIKeyFFTNAJKBQGJZOH-CVDCTZTESA-N
XLogP4.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid (CID 71622326) is (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](CSc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FFTNAJKBQGJZOH-CVDCTZTESA-N. The full InChI is InChI=1S/C26H25NO3S/c28-25(24(20-10-4-1-5-11-20)21-12-6-2-7-13-21)27-17-19(16-23(27)26(29)30)18-31-22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2,(H,29,30)/t19-,23-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71622326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).