[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C22H21Cl2N3O7 — CID 124580661

About [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580661) has the molecular formula C22H21Cl2N3O7 and a molecular weight of 510.33 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124580661
• Molecular Formula: C22H21Cl2N3O7
• Molecular Weight: 510.33 g/mol
• Exact Mass: 509.08
• IUPAC Name: [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1OC
• InChI: InChI=1S/C22H21Cl2N3O7/c1-32-16-7-6-12(8-17(16)33-2)21(30)26-27-10-13(9-19(27)29)22(31)34-11-18(28)25-15-5-3-4-14(23)20(15)24/h3-8,13H,9-11H2,1-2H3,(H,25,28)(H,26,30)/t13-/m0/s1
• InChIKey: IOFQCYMSEQIYLO-ZDUSSCGKSA-N
• XLogP: 2.69
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124580661) is [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1OC.

What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is IOFQCYMSEQIYLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O7/c1-32-16-7-6-12(8-17(16)33-2)21(30)26-27-10-13(9-19(27)29)22(31)34-11-18(28)25-15-5-3-4-14(23)20(15)24/h3-8,13H,9-11H2,1-2H3,(H,25,28)(H,26,30)/t13-/m0/s1.

What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 510.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).