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

C27H23Cl2N3O5S — CID 20687429

IUPAC(2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyFJTPRDFOASDXPB-DQEYMECFSA-N
MW572.47 g/mol
LogP4.50
Rot. Bonds8

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

(2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20687429) has the molecular formula C27H23Cl2N3O5S and a molecular weight of 572.47 g/mol. Its IUPAC name is (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20687429
Molecular FormulaC27H23Cl2N3O5S
Molecular Weight572.47 g/mol
Exact Mass571.07
IUPAC Name(2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyFJTPRDFOASDXPB-DQEYMECFSA-N
XLogP4.50
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20687429) is (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is N#Cc1ccccc1-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)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FJTPRDFOASDXPB-DQEYMECFSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S/c28-20-13-21(29)15-22(14-20)38(36,37)32-11-3-6-25(32)26(33)31-24(27(34)35)12-17-7-9-18(10-8-17)23-5-2-1-4-19(23)16-30/h1-2,4-5,7-10,13-15,24-25H,3,6,11-12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 572.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20687429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).