[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C22H22ClN3O5 — CID 124579800

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579800) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579800
• Molecular Formula: C22H22ClN3O5
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.12
• IUPAC Name: [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O5/c1-14(15-7-3-2-4-8-15)24-19(27)13-31-22(30)16-11-20(28)26(12-16)25-21(29)17-9-5-6-10-18(17)23/h2-10,14,16H,11-13H2,1H3,(H,24,27)(H,25,29)/t14-,16-/m0/s1
• InChIKey: BEQOIITXEOVCIS-HOCLYGCPSA-N
• XLogP: 2.25
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579800) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)c1ccccc1.

What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is BEQOIITXEOVCIS-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-14(15-7-3-2-4-8-15)24-19(27)13-31-22(30)16-11-20(28)26(12-16)25-21(29)17-9-5-6-10-18(17)23/h2-10,14,16H,11-13H2,1H3,(H,24,27)(H,25,29)/t14-,16-/m0/s1.

What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 443.89 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).