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

C24H19Cl2NO3 — CID 67260495

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-12,21-22H,13-14H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyCSXFENDUHZTMKM-YADHBBJMSA-N
MW440.33 g/mol
LogP6.09
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67260495) has the molecular formula C24H19Cl2NO3 and a molecular weight of 440.33 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67260495
Molecular FormulaC24H19Cl2NO3
Molecular Weight440.33 g/mol
Exact Mass439.07
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-12,21-22H,13-14H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyCSXFENDUHZTMKM-YADHBBJMSA-N
XLogP6.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
CID 447368
2-[(3-Cyano-benzyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504687
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2R,4R)-2-(2-chlorophenyl)-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 145953626
(2R,4R)-2-(2-chlorophenyl)-3-[4-(2-chlorophenyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 145958672
1-Benzoyl-3-tert-butyl-4-(2,5-dichlorobenzoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 13588670
2-[Benzyl-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504682
(S)-2-(2,4-dichloro-N-(3-chlorobenzyl)benzamido)-3-phenylpropanoic acid
CID 504683
(S)-2-(2,4-dichloro-N-(3-fluorobenzyl)benzamido)-3-phenylpropanoic acid
CID 504684
(S)-2-(2,4-dichloro-N-(3-methylbenzyl)benzamido)-3-phenylpropanoic acid
CID 504685
(S)-2-(2,4-dichloro-N-(2-cyanobenzyl)benzamido)-3-phenylpropanoic acid
CID 504688

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67260495) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CSXFENDUHZTMKM-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19Cl2NO3/c25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)23(28)27-21(13-14-22(27)24(29)30)19-3-1-2-4-20(19)26/h1-12,21-22H,13-14H2,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 440.33 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67260495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).