3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

C28H28FN3O6S — CID 59074084

IUPAC3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccc(NC(=O)c2ccc(-c3cccc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28FN3O6S/c1-39(37,38)32-15-3-6-25(32)27(34)31-24(28(35)36)16-18-7-13-23(14-8-18)30-26(33)20-11-9-19(10-12-20)21-4-2-5-22(29)17-21/h2,4-5,7-14,17,24-25H,3,6,15-16H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyBISAKZFLSGMDJR-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.28
Rot. Bonds9

About 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 59074084) has the molecular formula C28H28FN3O6S and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID59074084
Molecular FormulaC28H28FN3O6S
Molecular Weight553.61 g/mol
Exact Mass553.17
IUPAC Name3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccc(NC(=O)c2ccc(-c3cccc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28FN3O6S/c1-39(37,38)32-15-3-6-25(32)27(34)31-24(28(35)36)16-18-7-13-23(14-8-18)30-26(33)20-11-9-19(10-12-20)21-4-2-5-22(29)17-21/h2,4-5,7-14,17,24-25H,3,6,15-16H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyBISAKZFLSGMDJR-UHFFFAOYSA-N
XLogP3.28
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 59074077
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 46629066
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 24755561
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenylpropylcarbamothioylamino)phenyl]propanoic acid
CID 87878003
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid
CID 162123651
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
3-(3-fluorophenyl)-2-[(1-methylpiperidine-3-carbonyl)amino]propanoic acid
CID 53215775
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2R)-N-[4-(3-fluorophenyl)phenyl]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 25376485

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 59074084) is 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is CS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccc(NC(=O)c2ccc(-c3cccc(F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is BISAKZFLSGMDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O6S/c1-39(37,38)32-15-3-6-25(32)27(34)31-24(28(35)36)16-18-7-13-23(14-8-18)30-26(33)20-11-9-19(10-12-20)21-4-2-5-22(29)17-21/h2,4-5,7-14,17,24-25H,3,6,15-16H2,1H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 553.61 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 59074084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).