[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C23H24ClN3O7 — CID 124579886

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579886) has the molecular formula C23H24ClN3O7 and a molecular weight of 489.91 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579886
• Molecular Formula: C23H24ClN3O7
• Molecular Weight: 489.91 g/mol
• Exact Mass: 489.13
• IUPAC Name: [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O
• InChI: InChI=1S/C23H24ClN3O7/c1-13-7-8-15(24)10-16(13)25-19(28)12-34-23(31)14-9-20(29)27(11-14)26-22(30)21-17(32-2)5-4-6-18(21)33-3/h4-8,10,14H,9,11-12H2,1-3H3,(H,25,28)(H,26,30)/t14-/m1/s1
• InChIKey: NRDFFVLGRFVALC-CQSZACIVSA-N
• XLogP: 2.34
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.91
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579886) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2C)CC1=O.

What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is NRDFFVLGRFVALC-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24ClN3O7/c1-13-7-8-15(24)10-16(13)25-19(28)12-34-23(31)14-9-20(29)27(11-14)26-22(30)21-17(32-2)5-4-6-18(21)33-3/h4-8,10,14H,9,11-12H2,1-3H3,(H,25,28)(H,26,30)/t14-/m1/s1.

What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 489.91 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).