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

C27H26Cl2N2O5S2 — CID 20687441

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid
SMILESCSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H26Cl2N2O5S2/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyFILAPYMFTPTZNJ-ZEQRLZLVSA-N
MW593.55 g/mol
LogP5.35
Rot. Bonds9

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid (PubChem CID 20687441) has the molecular formula C27H26Cl2N2O5S2 and a molecular weight of 593.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid
PubChem CID20687441
Molecular FormulaC27H26Cl2N2O5S2
Molecular Weight593.55 g/mol
Exact Mass592.07
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid
SMILESCSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H26Cl2N2O5S2/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1
InChIKeyFILAPYMFTPTZNJ-ZEQRLZLVSA-N
XLogP5.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid (CID 20687441) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid is CSc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid?
The InChIKey is FILAPYMFTPTZNJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S2/c1-37-25-7-3-2-5-22(25)18-10-8-17(9-11-18)13-23(27(33)34)30-26(32)24-6-4-12-31(24)38(35,36)21-15-19(28)14-20(29)16-21/h2-3,5,7-11,14-16,23-24H,4,6,12-13H2,1H3,(H,30,32)(H,33,34)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid has a molecular weight of 593.55 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methylsulfanylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 20687441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).