2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid

C28H25Cl2FN2O6S — CID 20793924

IUPAC2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(C(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H25Cl2FN2O6S/c1-28(11-2-12-33(28)40(38,39)23-15-20(29)14-21(30)16-23)27(37)32-24(26(35)36)13-17-3-5-18(6-4-17)25(34)19-7-9-22(31)10-8-19/h3-10,14-16,24H,2,11-13H2,1H3,(H,32,37)(H,35,36)/t24?,28-/m0/s1
InChIKeyWDJFUVAJEFJYDA-AZKKKJBWSA-N
MW607.49 g/mol
LogP4.72
Rot. Bonds9

About 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid

2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid (PubChem CID 20793924) has the molecular formula C28H25Cl2FN2O6S and a molecular weight of 607.49 g/mol. Its IUPAC name is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
PubChem CID20793924
Molecular FormulaC28H25Cl2FN2O6S
Molecular Weight607.49 g/mol
Exact Mass606.08
IUPAC Name2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid
SMILESC[C@@]1(C(=O)NC(Cc2ccc(C(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H25Cl2FN2O6S/c1-28(11-2-12-33(28)40(38,39)23-15-20(29)14-21(30)16-23)27(37)32-24(26(35)36)13-17-3-5-18(6-4-17)25(34)19-7-9-22(31)10-8-19/h3-10,14-16,24H,2,11-13H2,1H3,(H,32,37)(H,35,36)/t24?,28-/m0/s1
InChIKeyWDJFUVAJEFJYDA-AZKKKJBWSA-N
XLogP4.72
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793853
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(diethylcarbamoyloxy)phenyl]propanoic acid
CID 20793865
2-[[(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687462
(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
CID 70026682
3-[4-(2-methoxyphenyl)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20687472
3-[4-(ethoxycarbonylamino)phenyl]-2-[[(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793967
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid (CID 20793924) is 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid is C[C@@]1(C(=O)NC(Cc2ccc(C(=O)c3ccc(F)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid?
The InChIKey is WDJFUVAJEFJYDA-AZKKKJBWSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O6S/c1-28(11-2-12-33(28)40(38,39)23-15-20(29)14-21(30)16-23)27(37)32-24(26(35)36)13-17-3-5-18(6-4-17)25(34)19-7-9-22(31)10-8-19/h3-10,14-16,24H,2,11-13H2,1H3,(H,32,37)(H,35,36)/t24?,28-/m0/s1.
What are the key properties of 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid?
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid has a molecular weight of 607.49 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorobenzoyl)phenyl]propanoic acid is sourced from PubChem (CID 20793924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).