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

C27H23Cl2N3O5S — CID 20687448

IUPAC(2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C27H23Cl2N3O5S/c28-21-13-22(29)15-23(14-21)38(36,37)32-10-2-5-25(32)26(33)31-24(27(34)35)12-17-6-8-19(9-7-17)20-4-1-3-18(11-20)16-30/h1,3-4,6-9,11,13-15,24-25H,2,5,10,12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyQPZMNXQBHCXEKU-DQEYMECFSA-N
MW572.47 g/mol
LogP4.50
Rot. Bonds8

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

(2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20687448) has the molecular formula C27H23Cl2N3O5S and a molecular weight of 572.47 g/mol. Its IUPAC name is (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20687448
Molecular FormulaC27H23Cl2N3O5S
Molecular Weight572.47 g/mol
Exact Mass571.07
IUPAC Name(2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESN#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIInChI=1S/C27H23Cl2N3O5S/c28-21-13-22(29)15-23(14-21)38(36,37)32-10-2-5-25(32)26(33)31-24(27(34)35)12-17-6-8-19(9-7-17)20-4-1-3-18(11-20)16-30/h1,3-4,6-9,11,13-15,24-25H,2,5,10,12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1
InChIKeyQPZMNXQBHCXEKU-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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Related Compounds

(S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
CID 9847562
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 9913409
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-3-(4-fluoro-phenyl)-propionic acid
CID 10117970
(S)-3-Biphenyl-4-yl-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 10143847
Bes(3,5-diCl)-Pro-Phe(Ph(2-CO2H))(Ph(2-CO2H))-OH
CID 20687428
Bes(3,5-diCl)-Pro-Phe(Ph(2-CN))(Ph(2-CN))-OH
CID 20687429
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(dimethylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687430
Bes(3,5-diCl)-Pro-Phe(Ph(2-For))(Ph(2-For))-OH
CID 20687432
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[2-(methylcarbamoyl)phenyl]phenyl]propanoic acid
CID 20687437
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfonylphenyl)phenyl]propanoic acid
CID 20687440
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methylsulfanylphenyl)phenyl]propanoic acid
CID 20687441
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-methoxycarbonylphenyl)phenyl]propanoic acid
CID 20687449

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20687448) is (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is N#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is QPZMNXQBHCXEKU-DQEYMECFSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S/c28-21-13-22(29)15-23(14-21)38(36,37)32-10-2-5-25(32)26(33)31-24(27(34)35)12-17-6-8-19(9-7-17)20-4-1-3-18(11-20)16-30/h1,3-4,6-9,11,13-15,24-25H,2,5,10,12H2,(H,31,33)(H,34,35)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-[4-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(3-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-(3-cyanophenyl)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20687448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).