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

C27H26ClNO3 — CID 67256516

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H26ClNO3/c1-17(2)20-7-3-4-8-21(20)18-11-13-19(14-12-18)26(30)29-24(15-16-25(29)27(31)32)22-9-5-6-10-23(22)28/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyJZSJIIHSUGIVML-RPBOFIJWSA-N
MW447.96 g/mol
LogP6.56
Rot. Bonds5

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256516) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67256516
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H26ClNO3/c1-17(2)20-7-3-4-8-21(20)18-11-13-19(14-12-18)26(30)29-24(15-16-25(29)27(31)32)22-9-5-6-10-23(22)28/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyJZSJIIHSUGIVML-RPBOFIJWSA-N
XLogP6.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-(2-Chloro-benzoylamino)-3-{2''-[(3-methyl-butylamino)-methyl]-biphenyl-4-yl}-propionic acid
CID 44330548
(S)-2-(2-Chloro-benzoylamino)-3-[2''-(phenethylamino-methyl)-biphenyl-4-yl]-propionic acid
CID 44330565
(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
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]propanoic acid
CID 44330581
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-methylbenzyl)benzamido)-3-phenylpropanoic acid
CID 504685
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(5''-cyano-2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258467
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258835

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67256516) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)c1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JZSJIIHSUGIVML-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-17(2)20-7-3-4-8-21(20)18-11-13-19(14-12-18)26(30)29-24(15-16-25(29)27(31)32)22-9-5-6-10-23(22)28/h3-14,17,24-25H,15-16H2,1-2H3,(H,31,32)/t24-,25+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.96 g/mol, XLogP of 6.56, 5 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-(2-propan-2-ylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).