3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C29H29F3N2O6S — CID 20687472

IUPAC3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C29H29F3N2O6S/c1-28(15-6-16-34(28)41(38,39)22-8-5-7-21(18-22)29(30,31)32)27(37)33-24(26(35)36)17-19-11-13-20(14-12-19)23-9-3-4-10-25(23)40-2/h3-5,7-14,18,24H,6,15-17H2,1-2H3,(H,33,37)(H,35,36)/t24?,28-/m0/s1
InChIKeyKVGZUEJWCQJMNN-AZKKKJBWSA-N
MW590.62 g/mol
LogP4.74
Rot. Bonds9

About 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20687472) has the molecular formula C29H29F3N2O6S and a molecular weight of 590.62 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20687472
Molecular FormulaC29H29F3N2O6S
Molecular Weight590.62 g/mol
Exact Mass590.17
IUPAC Name3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C29H29F3N2O6S/c1-28(15-6-16-34(28)41(38,39)22-8-5-7-21(18-22)29(30,31)32)27(37)33-24(26(35)36)17-19-11-13-20(14-12-19)23-9-3-4-10-25(23)40-2/h3-5,7-14,18,24H,6,15-17H2,1-2H3,(H,33,37)(H,35,36)/t24?,28-/m0/s1
InChIKeyKVGZUEJWCQJMNN-AZKKKJBWSA-N
XLogP4.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20687472) is 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is COc1ccccc1-c1ccc(CC(NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KVGZUEJWCQJMNN-AZKKKJBWSA-N. The full InChI is InChI=1S/C29H29F3N2O6S/c1-28(15-6-16-34(28)41(38,39)22-8-5-7-21(18-22)29(30,31)32)27(37)33-24(26(35)36)17-19-11-13-20(14-12-19)23-9-3-4-10-25(23)40-2/h3-5,7-14,18,24H,6,15-17H2,1-2H3,(H,33,37)(H,35,36)/t24?,28-/m0/s1.
What are the key properties of 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 590.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20687472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).