(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C26H24Cl2N2O5S — CID 10143847

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1
InChIKeyBRZKFEHVZLVFIJ-ZEQRLZLVSA-N
MW547.46 g/mol
LogP4.63
Rot. Bonds8

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10143847) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10143847
Molecular FormulaC26H24Cl2N2O5S
Molecular Weight547.46 g/mol
Exact Mass546.08
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1
InChIKeyBRZKFEHVZLVFIJ-ZEQRLZLVSA-N
XLogP4.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
CID 9847562
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 9913409
Bes(3,5-diCl)-Pro-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 9985610
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 10117970
Bes(3,5-diCl)-Pro-Phe(Ph(2-CO2H))(Ph(2-CO2H))-OH
CID 20687428
Bes(3,5-diCl)-Pro-Phe(Ph(2-CN))(Ph(2-CN))-OH
CID 20687429
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687430
Bes(3,5-diCl)-Pro-Phe(Ph(2-For))(Ph(2-For))-OH
CID 20687432
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(methylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687437
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfonylphenyl)phenyl]propanoic acid
CID 20687440
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid
CID 20687441
Bes(3,5-diCl)-Pro-Phe(Ph(3-CN))(Ph(3-CN))-OH
CID 20687448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10143847) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BRZKFEHVZLVFIJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c27-20-14-21(28)16-22(15-20)36(34,35)30-12-4-7-24(30)25(31)29-23(26(32)33)13-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,14-16,23-24H,4,7,12-13H2,(H,29,31)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 547.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10143847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).