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

C23H23BrClN3O7 — CID 124579154

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

[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579154) has the molecular formula C23H23BrClN3O7 and a molecular weight of 568.81 g/mol. Its IUPAC name is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579154
• Molecular Formula: C23H23BrClN3O7
• Molecular Weight: 568.81 g/mol
• Exact Mass: 567.04
• IUPAC Name: [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1OC
• InChI: InChI=1S/C23H23BrClN3O7/c1-12-16(6-5-15(24)21(12)25)26-19(29)11-35-23(32)14-9-20(30)28(10-14)27-22(31)13-4-7-17(33-2)18(8-13)34-3/h4-8,14H,9-11H2,1-3H3,(H,26,29)(H,27,31)/t14-/m0/s1
• InChIKey: SOKUJSJJYQDPBI-AWEZNQCLSA-N
• XLogP: 3.10
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579154) is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1OC.

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

The InChIKey is SOKUJSJJYQDPBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23BrClN3O7/c1-12-16(6-5-15(24)21(12)25)26-19(29)11-35-23(32)14-9-20(30)28(10-14)27-22(31)13-4-7-17(33-2)18(8-13)34-3/h4-8,14H,9-11H2,1-3H3,(H,26,29)(H,27,31)/t14-/m0/s1.

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

[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 568.81 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).