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

C20H19Cl2IN2O5S — CID 20687518

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyNICNHDFNJXGGJV-ROUUACIJSA-N
MW597.26 g/mol
LogP3.56
Rot. Bonds7

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid (PubChem CID 20687518) has the molecular formula C20H19Cl2IN2O5S and a molecular weight of 597.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid
PubChem CID20687518
Molecular FormulaC20H19Cl2IN2O5S
Molecular Weight597.26 g/mol
Exact Mass595.94
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyNICNHDFNJXGGJV-ROUUACIJSA-N
XLogP3.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid (CID 20687518) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid?
The InChIKey is NICNHDFNJXGGJV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19Cl2IN2O5S/c21-13-9-14(22)11-16(10-13)31(29,30)25-7-1-2-18(25)19(26)24-17(20(27)28)8-12-3-5-15(23)6-4-12/h3-6,9-11,17-18H,1-2,7-8H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid has a molecular weight of 597.26 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 20687518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).