[(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C26H28Cl2N2O5 — CID 41137398

About [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137398) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41137398
• Molecular Formula: C26H28Cl2N2O5
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.14
• IUPAC Name: [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)O[C@@H](CCCl)C(=O)c3ccc(Cl)cc3)CC2=O)cc1
• InChI: InChI=1S/C26H28Cl2N2O5/c1-26(2,3)19-8-4-17(5-9-19)24(33)29-30-15-18(14-22(30)31)25(34)35-21(12-13-27)23(32)16-6-10-20(28)11-7-16/h4-11,18,21H,12-15H2,1-3H3,(H,29,33)/t18-,21+/m1/s1
• InChIKey: NMVPVJAAXALQPD-NQIIRXRSSA-N
• XLogP: 4.55
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 41137398) is [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)O[C@@H](CCCl)C(=O)c3ccc(Cl)cc3)CC2=O)cc1.

What is the InChIKey of [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is NMVPVJAAXALQPD-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-26(2,3)19-8-4-17(5-9-19)24(33)29-30-15-18(14-22(30)31)25(34)35-21(12-13-27)23(32)16-6-10-20(28)11-7-16/h4-11,18,21H,12-15H2,1-3H3,(H,29,33)/t18-,21+/m1/s1.

What are the key properties of [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 519.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] (3R)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).