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

C27H26ClNO3 — CID 67261816

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H26ClNO3/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(30)29-24(16-17-25(29)27(31)32)22-6-3-4-7-23(22)28/h3-4,6-15,24-25H,2,5,16-17H2,1H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyGSYJZSWRHHXBEO-RPBOFIJWSA-N
MW447.96 g/mol
LogP6.39
Rot. Bonds6

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67261816) 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-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67261816
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C27H26ClNO3/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(30)29-24(16-17-25(29)27(31)32)22-6-3-4-7-23(22)28/h3-4,6-15,24-25H,2,5,16-17H2,1H3,(H,31,32)/t24-,25+/m1/s1
InChIKeyGSYJZSWRHHXBEO-RPBOFIJWSA-N
XLogP6.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
(2R,4R)-2-(2-chlorophenyl)-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 145953626
(2R,4R)-3-[4-(4-acetylphenyl)benzoyl]-2-(2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 145955080
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67261816) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is CCCc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GSYJZSWRHHXBEO-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-2-5-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(30)29-24(16-17-25(29)27(31)32)22-6-3-4-7-23(22)28/h3-4,6-15,24-25H,2,5,16-17H2,1H3,(H,31,32)/t24-,25+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.96 g/mol, XLogP of 6.39, 6 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-propylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67261816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).