2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid

C24H26Cl2N2O5 — CID 110076774

IUPAC2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
SMILESCOCCN1C(=O)C[C@@H](C(=O)N(CCc2cccc(Cl)c2)CC(=O)O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H26Cl2N2O5/c1-33-12-11-28-21(29)14-19(23(28)18-7-2-3-8-20(18)26)24(32)27(15-22(30)31)10-9-16-5-4-6-17(25)13-16/h2-8,13,19,23H,9-12,14-15H2,1H3,(H,30,31)/t19-,23+/m1/s1
InChIKeyBVPKRPLKJKWNQK-XXBNENTESA-N
MW493.39 g/mol
LogP3.69
Rot. Bonds10

About 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid

2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 110076774) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID110076774
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Name2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
SMILESCOCCN1C(=O)C[C@@H](C(=O)N(CCc2cccc(Cl)c2)CC(=O)O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H26Cl2N2O5/c1-33-12-11-28-21(29)14-19(23(28)18-7-2-3-8-20(18)26)24(32)27(15-22(30)31)10-9-16-5-4-6-17(25)13-16/h2-8,13,19,23H,9-12,14-15H2,1H3,(H,30,31)/t19-,23+/m1/s1
InChIKeyBVPKRPLKJKWNQK-XXBNENTESA-N
XLogP3.69
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid (CID 110076774) is 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid is COCCN1C(=O)C[C@@H](C(=O)N(CCc2cccc(Cl)c2)CC(=O)O)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is BVPKRPLKJKWNQK-XXBNENTESA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-33-12-11-28-21(29)14-19(23(28)18-7-2-3-8-20(18)26)24(32)27(15-22(30)31)10-9-16-5-4-6-17(25)13-16/h2-8,13,19,23H,9-12,14-15H2,1H3,(H,30,31)/t19-,23+/m1/s1.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid?
2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 493.39 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl-[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 110076774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).