(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H25ClN2O4 — CID 71225555

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2N2CCCC2=O)cc1
InChIInChI=1S/C28H25ClN2O4/c29-22-8-3-1-7-21(22)24-15-16-25(28(34)35)31(24)27(33)19-13-11-18(12-14-19)20-6-2-4-9-23(20)30-17-5-10-26(30)32/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,34,35)/t24-,25+/m1/s1
InChIKeyIRSWYPOMLJTOCW-RPBOFIJWSA-N
MW488.97 g/mol
LogP5.56
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71225555) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71225555
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2N2CCCC2=O)cc1
InChIInChI=1S/C28H25ClN2O4/c29-22-8-3-1-7-21(22)24-15-16-25(28(34)35)31(24)27(33)19-13-11-18(12-14-19)20-6-2-4-9-23(20)30-17-5-10-26(30)32/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,34,35)/t24-,25+/m1/s1
InChIKeyIRSWYPOMLJTOCW-RPBOFIJWSA-N
XLogP5.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71225555) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2N2CCCC2=O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IRSWYPOMLJTOCW-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c29-22-8-3-1-7-21(22)24-15-16-25(28(34)35)31(24)27(33)19-13-11-18(12-14-19)20-6-2-4-9-23(20)30-17-5-10-26(30)32/h1-4,6-9,11-14,24-25H,5,10,15-17H2,(H,34,35)/t24-,25+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.97 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71225555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).